(1-amino-2-chloroethylidene)amino 2,2-dimethylpropanoate

• ChemBase ID: 85894
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N(=C(\N)/CCl)\OC(=O)C(C)(C)C
• Canonical SMILES: ClC/C(=N/OC(=O)C(C)(C)C)/N
• InChI: InChI=1S/C7H13ClN2O2/c1-7(2,3)6(11)12-10-5(9)4-8/h4H2,1-3H3,(H2,9,10)
• InChIKey: VIENVDRNSMYKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 2,2-dimethylpropanoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2,2-dimethylpropanoate
• Synonyms: O1-(2,2-dimethylpropanoyl)-2-chloroethanehydroximamide

Database IDs

• MDL Number: MFCD00112417
• PubChem SID: 162073010
• PubChem CID: 5939217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5159426
• LogD (pH = 7.4): 1.5161289
• Log P: 1.5161313
• Molar Refractivity: 46.0168 cm^3
• Polarizability: 18.174437 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true