pyridine-3-carbonyl pyridine-3-carboxylate

• ChemBase ID: 290078
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: O=C(OC(=O)c1cnccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)OC(=O)c1cccnc1
• InChI: InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H
• InChIKey: VPODXHOUBDCEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carbonyl pyridine-3-carboxylate
• IUPAC Traditional name: pyridine-3-carbonyl pyridine-3-carboxylate
• Synonyms: Nicotinic anhydride

Database IDs

• CAS Number: 16837-38-0
• PubChem SID: 180675609
• PubChem CID: 85607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.356679
• LogD (pH = 7.4): 1.3604366
• Log P: 1.3604846
• Molar Refractivity: 59.1092 cm^3
• Polarizability: 22.622597 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%