4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one

• ChemBase ID: 288713
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: O=C1NCc2c1c(Cl)ncc2
• Canonical SMILES: O=C1NCc2c1c(Cl)ncc2
• InChI: InChI=1S/C7H5ClN2O/c8-6-5-4(1-2-9-6)3-10-7(5)11/h1-2H,3H2,(H,10,11)
• InChIKey: QKFIPKNZESNEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 4-chloro-1H,2H-pyrrolo[3,4-c]pyridin-3-one
• Synonyms: 4-Chloro-1H-pyrrolo[3,4-c]pyridin-3(2H)-one

Database IDs

• CAS Number: 853577-50-1
• MDL Number: MFCD12924485
• PubChem SID: 180674244
• PubChem CID: 11182861

CALCULATED PROPERTIES

• Acid pKa: 12.01124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4053377
• LogD (pH = 7.4): 0.40532947
• Log P: 0.4053389
• Molar Refractivity: 42.2969 cm^3
• Polarizability: 15.399046 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%