ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate

• ChemBase ID: 256350
• Molecular Formular: C12H12N4O5
• Molecular Mass: 292.24748
• Monoisotopic Mass: 292.0807695
• SMILES: N1=C(NCC(=O)N1c1cc([N+](=O)[O-])ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(=O)CN1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O5/c1-2-21-12(18)11-13-7-10(17)15(14-11)8-4-3-5-9(6-8)16(19)20/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: FPZSNWXAINCYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-nitrophenyl)-6-oxo-4,5-dihydro-1,2,4-triazine-3-carboxylate
• Synonyms: ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate

Database IDs

• MDL Number: MFCD10686863
• PubChem SID: 164312260
• PubChem CID: 28819555

CALCULATED PROPERTIES

• Acid pKa: 18.991917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9462771
• LogD (pH = 7.4): 0.9462771
• Log P: 0.9462771
• Molar Refractivity: 71.0381 cm^3
• Polarizability: 26.524256 Å^3
• Polar Surface Area: 116.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%