methyl 5-cyanopyridine-2-carboxylate

• ChemBase ID: 285385
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(C(=O)OC)ccc(C#N)c1
• Canonical SMILES: COC(=O)c1ccc(cn1)C#N
• InChI: InChI=1S/C8H6N2O2/c1-12-8(11)7-3-2-6(4-9)5-10-7/h2-3,5H,1H3
• InChIKey: WJZGQRSIPFDCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyanopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-cyanopyridine-2-carboxylate
• Synonyms: methyl 5-cyanopyridine-2-carboxylate

Database IDs

• MDL Number: MFCD11848344
• PubChem SID: 180670916
• PubChem CID: 45082467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80099684
• LogD (pH = 7.4): 0.80099684
• Log P: 0.80099684
• Molar Refractivity: 41.276 cm^3
• Polarizability: 15.727599 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%