ethyl N-(2-cyanophenyl)carbamate

• ChemBase ID: 262187
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C(=O)(Nc1c(C#N)cccc1)OCC
• Canonical SMILES: CCOC(=O)Nc1ccccc1C#N
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)12-9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: RJPYCQIROWUTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-cyanophenyl)carbamate
• IUPAC Traditional name: ethyl N-(2-cyanophenyl)carbamate
• Synonyms: ethyl N-(2-cyanophenyl)carbamate

Database IDs

• MDL Number: MFCD08714762
• PubChem SID: 164318097
• PubChem CID: 11206279

CALCULATED PROPERTIES

• Acid pKa: 12.252914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0431514
• LogD (pH = 7.4): 2.0431457
• Log P: 2.0431514
• Molar Refractivity: 53.0148 cm^3
• Polarizability: 19.583406 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%