N-[(1E)-1-(hydrazinecarbonyl)-2-(2-nitrophenyl)eth-1-en-1-yl]acetamide

• ChemBase ID: 253506
• Molecular Formular: C11H12N4O4
• Molecular Mass: 264.23738
• Monoisotopic Mass: 264.08585488
• SMILES: [N+](=O)(c1c(/C=C(\C(=O)NN)/NC(=O)C)cccc1)[O-]
• Canonical SMILES: NNC(=O)/C(=C\c1ccccc1[N+](=O)[O-])/NC(=O)C
• InChI: InChI=1S/C11H12N4O4/c1-7(16)13-9(11(17)14-12)6-8-4-2-3-5-10(8)15(18)19/h2-6H,12H2,1H3,(H,13,16)(H,14,17)/b9-6+
• InChIKey: FAAHVVAUGHBRRY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-(hydrazinecarbonyl)-2-(2-nitrophenyl)eth-1-en-1-yl]acetamide
• IUPAC Traditional name: N-[(1E)-1-(hydrazinecarbonyl)-2-(2-nitrophenyl)eth-1-en-1-yl]acetamide
• Synonyms: N-[1-(hydrazinocarbonyl)-2-(2-nitrophenyl)vinyl]acetamide

Database IDs

• MDL Number: MFCD09040552
• PubChem SID: 164309416
• PubChem CID: 16227863

CALCULATED PROPERTIES

• Acid pKa: 11.605026
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36531237
• LogD (pH = 7.4): -0.36437616
• Log P: -0.36433986
• Molar Refractivity: 69.7596 cm^3
• Polarizability: 25.169416 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.541

Product Information

• Purity: 95%