methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 113024
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1(c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O5/c1-17-8(13)4-2-5-6(11-9(14)10-5)3-7(4)12(15)16/h2-3H,1H3,(H2,10,11,14)
• InChIKey: HFGWDAJRQPDESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 6-nitro-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

Database IDs

• CAS Number: 205259-23-0
• PubChem SID: 162097681
• PubChem CID: 53874253

CALCULATED PROPERTIES

• Acid pKa: 12.238837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0888704
• LogD (pH = 7.4): 1.0888646
• Log P: 1.0888705
• Molar Refractivity: 59.3448 cm^3
• Polarizability: 20.301445 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Product Information

• Purity: >95%