3-oxo-2,3-dihydro-1H-indene-5-carbonitrile

• ChemBase ID: 293638
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: N#Cc1cc2c(CCC2=O)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C10H7NO/c11-6-7-1-2-8-3-4-10(12)9(8)5-7/h1-2,5H,3-4H2
• InChIKey: UJBIKXKXAWDYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-5-carbonitrile
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-5-carbonitrile
• Synonyms: 3-Oxo-indan-5-carbonitrile

Database IDs

• CAS Number: 69975-66-2
• MDL Number: MFCD02179291
• PubChem SID: 180679169
• PubChem CID: 11030074

CALCULATED PROPERTIES

• Acid pKa: 15.881695
• 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: 17.000053 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%