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

• ChemBase ID: 63111
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1ccc2c(c1)CC(=O)N2
• Canonical SMILES: O=C1Cc2c(N1)ccnc2
• InChI: InChI=1S/C7H6N2O/c10-7-3-5-4-8-2-1-6(5)9-7/h1-2,4H,3H2,(H,9,10)
• InChIKey: YAUVSURSWJMKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[3,2-c]pyridin-2-one
• IUPAC Traditional name: 1H,3H-pyrrolo[3,2-c]pyridin-2-one
• Synonyms: 1,3-Dihydro-2H-pyrrolo[3,2-c]pyridin-2-one

Database IDs

• CAS Number: 134682-54-5
• MDL Number: MFCD09832902
• PubChem SID: 162028850
• PubChem CID: 15692031

CALCULATED PROPERTIES

• Acid pKa: 12.311284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3874382
• LogD (pH = 7.4): -0.15005872
• Log P: -0.14562224
• Molar Refractivity: 37.428 cm^3
• Polarizability: 13.586745 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%