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

• ChemBase ID: 63399
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1nc(Cl)cc2CC(=O)Nc12
• Canonical SMILES: O=C1Nc2c(C1)cc(nc2)Cl
• InChI: InChI=1S/C7H5ClN2O/c8-6-1-4-2-7(11)10-5(4)3-9-6/h1,3H,2H2,(H,10,11)
• InChIKey: QKPUTMUWAOGQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
• IUPAC Traditional name: 5-chloro-1H,3H-pyrrolo[2,3-c]pyridin-2-one
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-c]pyridin-2(3H)-one

Database IDs

• CAS Number: 136888-17-0
• MDL Number: MFCD11518942
• PubChem SID: 162029138
• PubChem CID: 18973032

CALCULATED PROPERTIES

• Acid pKa: 12.221836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67859733
• LogD (pH = 7.4): 0.6785933
• Log P: 0.6785996
• Molar Refractivity: 43.2941 cm^3
• Polarizability: 15.57286 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+%