[amino(2,3-dichlorophenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 86480
• Molecular Formular: C9H7Cl3N2O2
• Molecular Mass: 281.52308
• Monoisotopic Mass: 279.95731051
• SMILES: N(=C(\c1cccc(c1Cl)Cl)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1cccc(c1Cl)Cl)\N
• InChI: InChI=1S/C9H7Cl3N2O2/c10-4-7(15)16-14-9(13)5-2-1-3-6(11)8(5)12/h1-3H,4H2,(H2,13,14)
• InChIKey: OTYMDTWKWIYKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(2,3-dichlorophenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino(2,3-dichlorophenyl)methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-2,3-dichlorobenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00177460
• PubChem SID: 162073596
• PubChem CID: 9583054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7785215
• LogD (pH = 7.4): 2.7788544
• Log P: 2.7788587
• Molar Refractivity: 62.5945 cm^3
• Polarizability: 24.29175 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true