methyl 7-nitro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 804782
• Molecular Formular: C11H10N2O5
• Molecular Mass: 250.2075
• Monoisotopic Mass: 250.05897143
• SMILES: c1(cc2c(cc1)CC(C(=O)N2)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C1Cc2ccc(cc2NC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O5/c1-18-11(15)8-4-6-2-3-7(13(16)17)5-9(6)12-10(8)14/h2-3,5,8H,4H2,1H3,(H,12,14)
• InChIKey: QDDCSOGWKDGHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-nitro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: methyl 7-nitro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate
• Synonyms: METHYL 1,2,3,4-TETRAHYDRO-7-NITRO-2-OXOQUINOLINE-3-CARBOXYLATE

Database IDs

• CAS Number: 545394-98-7

CALCULATED PROPERTIES

• Acid pKa: 9.446055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3371274
• LogD (pH = 7.4): 1.3333405
• Log P: 1.337176
• Molar Refractivity: 61.5672 cm^3
• Polarizability: 22.786657 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%