4-nitrophenyl pyridine-3-carboxylate

• ChemBase ID: 121940
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: [N+](=O)(c1ccc(OC(=O)c2cnccc2)cc1)[O-]
• Canonical SMILES: O=C(c1cccnc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4/c15-12(9-2-1-7-13-8-9)18-11-5-3-10(4-6-11)14(16)17/h1-8H
• InChIKey: BRFXCDOSNZVQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl pyridine-3-carboxylate
• IUPAC Traditional name: 4-nitrophenyl pyridine-3-carboxylate
• Synonyms: 4-nitrophenyl nicotinate

Database IDs

• PubChem SID: 162216293
• PubChem CID: 532685

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.354995
• LogD (pH = 7.4): 2.3569677
• Log P: 2.356993
• Molar Refractivity: 63.0287 cm^3
• Polarizability: 23.499586 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true