4-formyl-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309616
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1(c(cc(c1)C=O)C#N)C
• Canonical SMILES: O=Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C7H6N2O/c1-9-4-6(5-10)2-7(9)3-8/h2,4-5H,1H3
• InChIKey: CILGDZPSMMRNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-formyl-1-methylpyrrole-2-carbonitrile
• Synonyms: 4-formyl-1-methyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 119580-81-3
• MDL Number: MFCD12923604

CALCULATED PROPERTIES

• Log P: 0.76540565
• Molar Refractivity: 37.8966 cm^3
• Polarizability: 13.542312 Å^3
• Polar Surface Area: 45.79 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76540565
• LogD (pH = 7.4): 0.76540565