methyl 5-cyanonaphthalene-2-carboxylate

• ChemBase ID: 806531
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1cc2c(c(c1)C#N)ccc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cccc2C#N
• InChI: InChI=1S/C13H9NO2/c1-16-13(15)10-5-6-12-9(7-10)3-2-4-11(12)8-14/h2-7H,1H3
• InChIKey: DCWCNMSLTJKVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyanonaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 5-cyanonaphthalene-2-carboxylate
• Synonyms: METHYL 5-CYANO-2-NAPHTHOATE

Database IDs

• CAS Number: 91804-23-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8222957
• LogD (pH = 7.4): 2.8222957
• Log P: 2.8222957
• Molar Refractivity: 60.2551 cm^3
• Polarizability: 24.102991 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%