2-nitroso-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 83430
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N(=O)C1C(=O)c2ccccc2C1
• Canonical SMILES: O=NC1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C9H7NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10-12/h1-4,8H,5H2
• InChIKey: DEVLXNDLGCSNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroso-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-nitroso-2,3-dihydroinden-1-one
• Synonyms: 2-nitrosoindan-1-one

Database IDs

• MDL Number: MFCD00831209
• PubChem SID: 162070548
• PubChem CID: 2780280

CALCULATED PROPERTIES

• Acid pKa: 12.689271
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4431729
• LogD (pH = 7.4): 1.4431708
• Log P: 1.443173
• Molar Refractivity: 42.7962 cm^3
• Polarizability: 16.22884 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true