3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase ID: 175091
• Molecular Formular: C8H9N3O5
• Molecular Mass: 227.17416
• Monoisotopic Mass: 227.0542204
• SMILES: [n+]1(cccc(c1)C(=O)NCCO[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)OCCNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C8H9N3O5/c12-8(9-3-5-16-11(14)15)7-2-1-4-10(13)6-7/h1-2,4,6H,3,5H2,(H,9,12)
• InChIKey: NALIEKHMDVZBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{[2-(nitrooxy)ethyl]carbamoyl}pyridin-1-ium-1-olate
• Synonyms: N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide 1-Oxide; Nicorandil N-Oxide

Database IDs

• CAS Number: 107833-98-7
• PubChem SID: 164231001
• PubChem CID: 46782470

CALCULATED PROPERTIES

• Acid pKa: 13.195126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1954188
• LogD (pH = 7.4): -1.1954182
• Log P: -1.1954176
• Molar Refractivity: 54.552 cm^3
• Polarizability: 19.294624 Å^3
• Polar Surface Area: 109.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N398530

A Nicorandil (N398500) derivative