2-(3,4-dihydronaphthalen-1-yl)acetonitrile

• ChemBase ID: 81831
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: N#CCC1=CCCc2c1cccc2
• Canonical SMILES: N#CCC1=CCCc2c1cccc2
• InChI: InChI=1S/C12H11N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,6-7H,3,5,8H2
• InChIKey: MUZZFWWKQIYSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydronaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dihydronaphthalen-1-yl)acetonitrile
• Synonyms: 2-(3,4-dihydronaphthalen-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD00219116
• PubChem SID: 162068950
• PubChem CID: 2777818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6279488
• LogD (pH = 7.4): 2.6279488
• Log P: 2.6279488
• Molar Refractivity: 54.1845 cm^3
• Polarizability: 20.27602 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true