3-(3-oxobut-1-en-1-yl)pyridin-1-ium chloride

• ChemBase ID: 81940
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: [nH+]1cc(ccc1)/C=C/C(=O)C.[Cl-]
• Canonical SMILES: CC(=O)/C=C/c1ccc[nH+]c1.[Cl-]
• InChI: InChI=1S/C9H9NO.ClH/c1-8(11)4-5-9-3-2-6-10-7-9;/h2-7H,1H3;1H
• InChIKey: PXUQUQCLAVQBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxobut-1-en-1-yl)pyridin-1-ium chloride
• IUPAC Traditional name: 3-(3-oxobut-1-en-1-yl)pyridin-1-ium chloride
• Synonyms: 4-pyridinium-3-ylbut-3-en-2-one chloride

Database IDs

• MDL Number: MFCD01114524
• PubChem SID: 162069059
• PubChem CID: 5708886

CALCULATED PROPERTIES

• Acid pKa: 19.675451
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.169982
• LogD (pH = 7.4): 1.2469395
• Log P: 1.2480394
• Molar Refractivity: 45.7128 cm^3
• Polarizability: 16.938202 Å^3
• Polar Surface Area: 31.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true