1H-Pyrrole-2,5-dione, 1,1'-[1,3-phenylenebis(methylene)]bis[3-methyl- (CHEM009515)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:06:28 UTC
Update Date2026-04-16 22:22:40 UTC
Accession NumberCHEM009515
Identification
Common Name1H-Pyrrole-2,5-dione, 1,1'-[1,3-phenylenebis(methylene)]bis[3-methyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H16N2O4
Average Molecular Mass324.336 g/mol
Monoisotopic Mass324.111 g/mol
CAS Registry Number119462-56-5
IUPAC NameNot Available
Traditional Name3-methyl-1-({3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]phenyl}methyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC2=CC(CN3C(=O)C=C(C)C3=O)=CC=C2)C1=O
InChI IdentifierInChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3
InChI KeyMIIBUHIQXLFJFP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as maleimides. Maleimides are compounds containing a 2,5-pyrroledione moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentMaleimides
Alternative Parents
Substituents
  • Maleimide
  • Monocyclic benzene moiety
  • Carboxylic acid imide, n-substituted
  • Benzenoid
  • Carboxylic acid imide
  • Dicarboximide
  • Pyrroline
  • Carboxylic acid derivative
  • Azacycle
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP1.21ALOGPS
logP1.44ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.38 m³·mol⁻¹ChemAxon
Polarizability32.64 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-7f2a779cbb61fe8be485Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-6c301a3c69d4f203c18aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-1972000000-b108908ba5033b0b0795Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-cedc5a152122a1eee8b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0019000000-e661f6a805d54c7f1089Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02vi-8891000000-aae1165992d28a7d90c0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11587850
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available