5-formyl-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 309902
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c([nH]c(c1)C=O)C)C#N
• Canonical SMILES: O=Cc1cc(c([nH]1)C)C#N
• InChI: InChI=1S/C7H6N2O/c1-5-6(3-8)2-7(4-10)9-5/h2,4,9H,1H3
• InChIKey: FRXUWJXZXMZNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-formyl-2-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 5-formyl-2-methyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD19300803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74129075
• LogD (pH = 7.4): 0.74127895
• Log P: 0.7412909
• Molar Refractivity: 38.1496 cm^3
• Polarizability: 13.544728 Å^3
• Polar Surface Area: 56.65 Å^2