2,3-dihydrocinnolin-3-one

• ChemBase ID: 294889
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=c1[nH]nc2ccccc2c1
• Canonical SMILES: O=c1[nH]nc2c(c1)cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)
• InChIKey: CXUGAWWYKSOLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydrocinnolin-3-one
• IUPAC Traditional name: 2H-cinnolin-3-one
• Synonyms: Cinnolin-3(2H)-one

Database IDs

• CAS Number: 31777-46-5
• MDL Number: MFCD00963497
• PubChem SID: 180680420
• PubChem CID: 234722

CALCULATED PROPERTIES

• Acid pKa: 10.322841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41592708
• LogD (pH = 7.4): 0.41547403
• Log P: 0.4159333
• Molar Refractivity: 44.4301 cm^3
• Polarizability: 15.221265 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%