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

• ChemBase ID: 79376
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: N#Cc1c(c2c(c(c1)C)CCC2)OC
• Canonical SMILES: COc1c(C#N)cc(c2c1CCC2)C
• InChI: InChI=1S/C12H13NO/c1-8-6-9(7-13)12(14-2)11-5-3-4-10(8)11/h6H,3-5H2,1-2H3
• InChIKey: SOWLMGGHQDIIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-10-4
• MDL Number: MFCD00173681
• PubChem SID: 162044139
• PubChem CID: 2775020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1927776
• LogD (pH = 7.4): 3.1927776
• Log P: 3.1927776
• Molar Refractivity: 56.1652 cm^3
• Polarizability: 21.082094 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant