4-bromo-N-(ethoxycarbonyl)benzene-1-carbohydrazonoyl chloride

• ChemBase ID: 83853
• Molecular Formular: C10H10BrClN2O2
• Molecular Mass: 305.5556
• Monoisotopic Mass: 303.96141725
• SMILES: N(=C(\c1ccc(cc1)Br)/Cl)/NC(=O)OCC
• Canonical SMILES: CCOC(=O)N/N=C(/c1ccc(cc1)Br)\Cl
• InChI: InChI=1S/C10H10BrClN2O2/c1-2-16-10(15)14-13-9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: ZUHWPBMTCLOMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(ethoxycarbonyl)benzene-1-carbohydrazonoyl chloride
• IUPAC Traditional name: 4-bromo-N-(ethoxycarbonyl)benzenecarbohydrazonoyl chloride
• Synonyms: ethyl 2-[(4-bromophenyl)(chloro)methylidene]hydrazine-1-carboxylate

Database IDs

• MDL Number: MFCD00180164
• PubChem SID: 162070970
• PubChem CID: 9582311

CALCULATED PROPERTIES

• Acid pKa: 10.321285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3322165
• LogD (pH = 7.4): 3.3317614
• Log P: 3.3322222
• Molar Refractivity: 66.0907 cm^3
• Polarizability: 25.136984 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true