ethyl 3-amino-2-nitro-3-(phenylformamido)prop-2-enoate

• ChemBase ID: 76607
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: [N+](=O)(/C(=C(\NC(=O)c1ccccc1)/N)/C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)/C(=C(/NC(=O)c1ccccc1)\N)/[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O5/c1-2-20-12(17)9(15(18)19)10(13)14-11(16)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,14,16)
• InChIKey: IAZDSUQEXLMBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-nitro-3-(phenylformamido)prop-2-enoate
• IUPAC Traditional name: ethyl 3-amino-2-nitro-3-(phenylformamido)prop-2-enoate
• Synonyms: Ethyl 3-amino-3-(benzoylamino)-2-nitroprop-2-enoate; Ethyl 3-amino-3-(benzoylamino)-2-nitroacrylate

Database IDs

• MDL Number: MFCD02656445
• PubChem SID: 162041511
• PubChem CID: 2060961

CALCULATED PROPERTIES

• Acid pKa: 13.207443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84443724
• LogD (pH = 7.4): 0.8444649
• Log P: 0.84446585
• Molar Refractivity: 79.7883 cm^3
• Polarizability: 26.075087 Å^3
• Polar Surface Area: 127.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant