3-[(prop-2-yn-1-yloxy)carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 83344
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [n+]1(cc(ccc1)C(=O)OCC#C)[O-]
• Canonical SMILES: C#CCOC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C9H7NO3/c1-2-6-13-9(11)8-4-3-5-10(12)7-8/h1,3-5,7H,6H2
• InChIKey: IMUAUZXTBCPMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yloxy)carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[(prop-2-yn-1-yloxy)carbonyl]pyridin-1-ium-1-olate
• Synonyms: 3-[(prop-2-ynyloxy)carbonyl]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00102323
• PubChem SID: 162070462
• PubChem CID: 2780129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27302405
• LogD (pH = 7.4): -0.27302355
• Log P: -0.27302352
• Molar Refractivity: 47.1961 cm^3
• Polarizability: 16.952972 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true