(1-amino-2-chloroethylidene)amino 3-methoxybenzoate

• ChemBase ID: 86014
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cc(ccc1)OC
• Canonical SMILES: ClC/C(=N/OC(=O)c1cccc(c1)OC)/N
• InChI: InChI=1S/C10H11ClN2O3/c1-15-8-4-2-3-7(5-8)10(14)16-13-9(12)6-11/h2-5H,6H2,1H3,(H2,12,13)
• InChIKey: DZYZIVAPFPOZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 3-methoxybenzoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 3-methoxybenzoate
• Synonyms: O1-(3-methoxybenzoyl)-2-chloroethanehydroximamide

Database IDs

• MDL Number: MFCD00832738
• PubChem SID: 162073130
• PubChem CID: 9582902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6129248
• LogD (pH = 7.4): 1.6130959
• Log P: 1.613098
• Molar Refractivity: 59.4481 cm^3
• Polarizability: 22.883902 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true