ethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]propanoate

• ChemBase ID: 52918
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: C(=O)(/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/C)OCC
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/C
• InChI: InChI=1S/C11H13N3O4/c1-3-18-11(15)8(2)12-13-9-4-6-10(7-5-9)14(16)17/h4-7,13H,3H2,1-2H3/b12-8+
• InChIKey: VSGYFZZDRUPMBM-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73647-04-8
• MDL Number: MFCD00450643
• PubChem SID: 162057681
• PubChem CID: 5380832

CALCULATED PROPERTIES

• Acid pKa: 10.493418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.856753
• LogD (pH = 7.4): 2.856414
• Log P: 2.856758
• Molar Refractivity: 66.5698 cm^3
• Polarizability: 24.109566 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%