ethyl 2-chloro-2-[2-(4-methyl-2-nitrophenyl)hydrazin-1-ylidene]acetate

• ChemBase ID: 77614
• Molecular Formular: C11H12ClN3O4
• Molecular Mass: 285.68368
• Monoisotopic Mass: 285.05163356
• SMILES: N(=C(\Cl)/C(=O)OCC)\Nc1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccc(cc1[N+](=O)[O-])C)/Cl
• InChI: InChI=1S/C11H12ClN3O4/c1-3-19-11(16)10(12)14-13-8-5-4-7(2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3
• InChIKey: VTYRGKOCSXKHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[2-(4-methyl-2-nitrophenyl)hydrazin-1-ylidene]acetate
• IUPAC Traditional name: ethyl 2-chloro-2-[2-(4-methyl-2-nitrophenyl)hydrazin-1-ylidene]acetate
• Synonyms: Ethyl chloro[2-(4-methyl-2-nitrophenyl)hydrazono]acetate

Database IDs

• MDL Number: MFCD09864819
• PubChem SID: 162042486
• PubChem CID: 44118583

CALCULATED PROPERTIES

• Acid pKa: 6.7898784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2025604
• LogD (pH = 7.4): 3.5494099
• Log P: 4.2238836
• Molar Refractivity: 71.9184 cm^3
• Polarizability: 25.97632 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143°C

Safety Information

• Storage Warning: Irritant