1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile

• ChemBase ID: 109565
• Molecular Formular: C10H5NO2
• Molecular Mass: 171.1522
• Monoisotopic Mass: 171.03202841
• SMILES: O=C1C(C#N)C(=O)c2ccccc12
• Canonical SMILES: N#CC1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H5NO2/c11-5-8-9(12)6-3-1-2-4-7(6)10(8)13/h1-4,8H
• InChIKey: GKEKUQYTCADDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
• IUPAC Traditional name: 1,3-dioxo-2H-indene-2-carbonitrile
• Synonyms: 2-CYANO-1,3-INDANEDIONE

Database IDs

• CAS Number: 42382-92-3
• PubChem SID: 162089310
• PubChem CID: 294520

CALCULATED PROPERTIES

• Acid pKa: 4.651124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.93574715
• LogD (pH = 7.4): -0.93577915
• Log P: 0.9967428
• Molar Refractivity: 45.835 cm^3
• Polarizability: 16.929379 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211615

MP Biomedicals Rare Chemical collection