tert-butyl N-[(4-cyanophenyl)methylidene]carbamate

• ChemBase ID: 800265
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N(=Cc1ccc(cc1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C=NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7,9H,1-3H3
• InChIKey: RALNCPSAHALXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-cyanophenyl)methylidene]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-cyanophenyl)methylidene]carbamate
• Synonyms: (4-Cyano-benzylidene)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 150884-51-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7642617
• LogD (pH = 7.4): 2.7642617
• Log P: 2.7642617
• Molar Refractivity: 65.2158 cm^3
• Polarizability: 24.6882 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%