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

• ChemBase ID: 293796
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: N#Cc1cccc2c1CCC2=O
• Canonical SMILES: N#Cc1cccc2c1CCC2=O
• InChI: InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2
• InChIKey: SCTBWJINDJVNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-indene-4-carbonitrile
• IUPAC Traditional name: 1-oxo-2,3-dihydroindene-4-carbonitrile
• Synonyms: 1-Oxo-2,3-dihydro-1H-indene-4-carbonitrile

Database IDs

• CAS Number: 60899-34-5
• PubChem SID: 180679327
• PubChem CID: 2751583

CALCULATED PROPERTIES

• Acid pKa: 15.484784
• 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: 17.00028 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%