3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 83129
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: n1(c2cccc(c2)C#N)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cccc(c1)C#N
• InChI: InChI=1S/C12H8N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H
• InChIKey: VDERABPBRHOLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(2-formylpyrrol-1-yl)benzonitrile
• Synonyms: 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

Database IDs

• CAS Number: 209958-45-2
• MDL Number: MFCD03086206
• PubChem SID: 162070248
• PubChem CID: 2779658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4233642
• LogD (pH = 7.4): 2.4233642
• Log P: 2.4233642
• Molar Refractivity: 67.9935 cm^3
• Polarizability: 22.044748 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%