1,3,3-trimethylbicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 237394
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C12(C(C(C(C1)CC2)(C)C)C#N)C
• Canonical SMILES: N#CC1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C11H17N/c1-10(2)8-4-5-11(3,6-8)9(10)7-12/h8-9H,4-6H2,1-3H3
• InChIKey: OHWRGMHXQWAJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carbonitrile
• Synonyms: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carbonitrile

Database IDs

• MDL Number: MFCD02151999
• PubChem SID: 164293304
• PubChem CID: 71755922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5009623
• LogD (pH = 7.4): 2.5009623
• Log P: 2.5009623
• Molar Refractivity: 49.018 cm^3
• Polarizability: 19.380352 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%