3-cyclopropanecarbonylpyridine

• ChemBase ID: 143700
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1cc(cnc1)C(=O)C1CC1
• Canonical SMILES: O=C(c1cccnc1)C1CC1
• InChI: InChI=1S/C9H9NO/c11-9(7-3-4-7)8-2-1-5-10-6-8/h1-2,5-7H,3-4H2
• InChIKey: OEZHRMMVHKXDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropanecarbonylpyridine
• IUPAC Traditional name: 3-cyclopropanecarbonylpyridine
• Synonyms: Cyclopropyl(3-pyridinyl)methanone; cyclopropyl(3-pyridinyl)methanone

Database IDs

• CAS Number: 24966-13-0
• MDL Number: MFCD09864467
• PubChem SID: 162237917
• PubChem CID: 571581

CALCULATED PROPERTIES

• Acid pKa: 17.314207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.085396
• LogD (pH = 7.4): 1.0929202
• Log P: 1.0930171
• Molar Refractivity: 41.7031 cm^3
• Polarizability: 16.117323 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - CBR00500

Other Notes
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Legal Information
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