(1-chlorobutylidene)amino N-(3-methylphenyl)carbamate

• ChemBase ID: 85282
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N(=C(\Cl)/CCC)\OC(=O)Nc1cccc(c1)C
• Canonical SMILES: CCC/C(=N/OC(=O)Nc1cccc(c1)C)/Cl
• InChI: InChI=1S/C12H15ClN2O2/c1-3-5-11(13)15-17-12(16)14-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,14,16)
• InChIKey: CGUYIUUHADEPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chlorobutylidene)amino N-(3-methylphenyl)carbamate
• IUPAC Traditional name: (1-chlorobutylidene)amino N-(3-methylphenyl)carbamate
• Synonyms: N-[(3-toluidinocarbonyl)oxy]butanimidoyl chloride

Database IDs

• MDL Number: MFCD01566956
• PubChem SID: 162072398
• PubChem CID: 5747569

CALCULATED PROPERTIES

• Acid pKa: 12.380455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0285816
• LogD (pH = 7.4): 4.0285773
• Log P: 4.0285816
• Molar Refractivity: 68.8763 cm^3
• Polarizability: 25.787817 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true