1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one

• ChemBase ID: 63159
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1ccc2c(c1)NC(=O)C2
• Canonical SMILES: O=C1Cc2c(N1)cncc2
• InChI: InChI=1S/C7H6N2O/c10-7-3-5-1-2-8-4-6(5)9-7/h1-2,4H,3H2,(H,9,10)
• InChIKey: HUCXRCCJHDFVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
• IUPAC Traditional name: 1H,3H-pyrrolo[2,3-c]pyridin-2-one
• Synonyms: 1H-Pyrrolo[2,3-c]pyridin-2(3H)-one; 1,3-Dihydropyrrolo[2,3-c]pyridin-2-one

Database IDs

• CAS Number: 54415-85-9
• MDL Number: MFCD08234948
• PubChem SID: 162028898
• PubChem CID: 11643933

CALCULATED PROPERTIES

• Acid pKa: 12.231347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16998291
• LogD (pH = 7.4): -0.14594586
• Log P: -0.14562224
• Molar Refractivity: 37.428 cm^3
• Polarizability: 13.5881195 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%