(1-amino-2-chloroethylidene)amino benzoate

• ChemBase ID: 86012
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: N(=C(\N)/CCl)\OC(=O)c1ccccc1
• Canonical SMILES: ClC/C(=N/OC(=O)c1ccccc1)/N
• InChI: InChI=1S/C9H9ClN2O2/c10-6-8(11)12-14-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12)
• InChIKey: HOUUAIGUOYWWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino benzoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino benzoate
• Synonyms: O1-benzoyl-2-chloroethanehydroximamide

Database IDs

• MDL Number: MFCD00832736
• PubChem SID: 162073128
• PubChem CID: 6069298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7705959
• LogD (pH = 7.4): 1.7707671
• Log P: 1.7707694
• Molar Refractivity: 52.9849 cm^3
• Polarizability: 20.331419 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true