4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile

• ChemBase ID: 79369
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: N#Cc1cc(c2c(c1O)CCC2)C
• Canonical SMILES: N#Cc1cc(C)c2c(c1O)CCC2
• InChI: InChI=1S/C11H11NO/c1-7-5-8(6-12)11(13)10-4-2-3-9(7)10/h5,13H,2-4H2,1H3
• InChIKey: SUNGPCACCUIUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
• IUPAC Traditional name: 4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
• Synonyms: 5-Cyano-4-hydroxy-7-methylindane

Database IDs

• MDL Number: MFCD00097595
• PubChem SID: 162044132
• PubChem CID: 2775010

CALCULATED PROPERTIES

• Acid pKa: 8.808924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0466719
• LogD (pH = 7.4): 3.0303774
• Log P: 3.0468836
• Molar Refractivity: 51.6829 cm^3
• Polarizability: 19.166689 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true