Record Information
Version1.0
Creation date2010-04-08 22:10:44 UTC
Update date2015-07-20 22:59:37 UTC
Primary IDFDB013475
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione
Description3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione, also known as DC-DCM-p, belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. 3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number165606-93-9
Structure
Thumb
Synonyms
SynonymSource
DC-DCM-pHMDB
3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedioneMeSH
2,5-Pyrrolidinedione, 3,3-dichloro-4-(dichloromethylene)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP2.2ALOGPS
logP1.85ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.3ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5HCl4NO2
IUPAC name3,3-dichloro-4-(dichloromethylidene)pyrrolidine-2,5-dione
InChI IdentifierInChI=1S/C5HCl4NO2/c6-2(7)1-3(11)10-4(12)5(1,8)9/h(H,10,11,12)
InChI KeyQURBORJOJALFAD-UHFFFAOYSA-N
Isomeric SMILESClC(Cl)=C1C(=O)NC(=O)C1(Cl)Cl
Average Molecular Weight248.879
Monoisotopic Molecular Weight246.876139109
Classification
Description belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Vinylogous halide
  • Ketene acetal or derivatives
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Vinyl chloride
  • Vinyl halide
  • Chloroalkene
  • Haloalkene
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Alkyl chloride
  • Alkyl halide
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdk-2590000000-7bc6b1e84ce985249822JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-b07712e42c9838fcacaeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0190000000-bed612eb59897d200719JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0910000000-76c04cad403cc7682a0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-7581e642ce21fd8a61e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-7581e642ce21fd8a61e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-6090000000-a5a85e4efb0bf6011603JSpectraViewer
ChemSpider ID136381
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID154800
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34898
CRC / DFC (Dictionary of Food Compounds) IDJCQ53-A:JCQ53-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference