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

• ChemBase ID: 309943
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: [nH]1c(cc(c1)C=O)C#N
• Canonical SMILES: O=Cc1c[nH]c(c1)C#N
• InChI: InChI=1S/C6H4N2O/c7-2-6-1-5(4-9)3-8-6/h1,3-4,8H
• InChIKey: ALCKOBMBDNOFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66832-11-9
• MDL Number: MFCD12923726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5417283
• LogD (pH = 7.4): 0.54163027
• Log P: 0.54172957
• Molar Refractivity: 32.9999 cm^3
• Polarizability: 11.788011 Å^3
• Polar Surface Area: 56.65 Å^2