3-oxo-2,3-dihydro-1H-indene-4-carbonitrile

• ChemBase ID: 78290
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: O=C1CCc2cccc(c12)C#N
• Canonical SMILES: N#Cc1cccc2c1C(=O)CC2
• InChI: InChI=1S/C10H7NO/c11-6-8-3-1-2-7-4-5-9(12)10(7)8/h1-3H,4-5H2
• InChIKey: VBHKVONJPYQVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-4-carbonitrile
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-4-carbonitrile
• Synonyms: 2,3-Dihydro-3-oxo-1H-indene-4-carbonitrile; 7-Cyanoindan-1-one; 3-Oxoindane-4-carbonitrile

Database IDs

• CAS Number: 215362-26-8
• MDL Number: MFCD11035917
• PubChem SID: 162043065
• PubChem CID: 10702073

CALCULATED PROPERTIES

• Acid pKa: 15.443999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6926522
• LogD (pH = 7.4): 1.6926522
• Log P: 1.6926522
• Molar Refractivity: 45.4473 cm^3
• Polarizability: 17.002586 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant