3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile

• ChemBase ID: 285109
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N#C/C=C/c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: N#C/C=C/c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C14H11NO/c1-16-14-7-6-12-9-11(3-2-8-15)4-5-13(12)10-14/h2-7,9-10H,1H3
• InChIKey: WIOGEUIWDDQIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
• Synonyms: 3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD16083044
• PubChem SID: 180670640
• PubChem CID: 55206724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1925073
• LogD (pH = 7.4): 3.1925073
• Log P: 3.1925073
• Molar Refractivity: 64.9526 cm^3
• Polarizability: 25.624147 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%