2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile

• ChemBase ID: 37568
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C1(C(C1(C)C)CC#N)CC(=O)C
• Canonical SMILES: N#CCC1C(C1(C)C)CC(=O)C
• InChI: InChI=1S/C10H15NO/c1-7(12)6-9-8(4-5-11)10(9,2)3/h8-9H,4,6H2,1-3H3
• InChIKey: KRZTYSCUOUIFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile
• IUPAC Traditional name: 2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile
• Synonyms: [2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl]-acetonitrile; [2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile

Database IDs

• CAS Number: 1142202-23-0
• MDL Number: MFCD12028214
• PubChem SID: 161000875
• PubChem CID: 13834468

CALCULATED PROPERTIES

• Acid pKa: 19.596231
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1310385
• LogD (pH = 7.4): 1.1310385
• Log P: 1.1310385
• Molar Refractivity: 46.9871 cm^3
• Polarizability: 18.33316 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false