(1-amino-2-chloroethylidene)amino N-phenylcarbamate

• ChemBase ID: 85907
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: N(=C(\N)/CCl)\OC(=O)Nc1ccccc1
• Canonical SMILES: ClC/C(=N/OC(=O)Nc1ccccc1)/N
• InChI: InChI=1S/C9H10ClN3O2/c10-6-8(11)13-15-9(14)12-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13)(H,12,14)
• InChIKey: SFSBQDZAZSRWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino N-phenylcarbamate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino N-phenylcarbamate
• Synonyms: N'-[(anilinocarbonyl)oxy]-2-chloroethanimidamide

Database IDs

• MDL Number: MFCD00176962
• PubChem SID: 162073023
• PubChem CID: 6289241

CALCULATED PROPERTIES

• Acid pKa: 12.378125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6241705
• LogD (pH = 7.4): 1.624288
• Log P: 1.6242939
• Molar Refractivity: 57.4462 cm^3
• Polarizability: 21.507944 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true