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

• ChemBase ID: 68130
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: C1(=O)CCc2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C10H7NO/c11-6-7-1-3-9-8(5-7)2-4-10(9)12/h1,3,5H,2,4H2
• InChIKey: CAJDYMAFIOUARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25724-79-2
• MDL Number: MFCD08234685
• PubChem SID: 162033862
• PubChem CID: 312896

CALCULATED PROPERTIES

• Polarizability: 17.00022 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.891903
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%