(1R,4R)-3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 120471
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: [C@H]12C(C([C@H](C1)CC2C)C)C#N
• Canonical SMILES: N#CC1C(C)[C@@H]2C[C@H]1C(C2)C
• InChI: InChI=1S/C10H15N/c1-6-3-8-4-9(6)10(5-11)7(8)2/h6-10H,3-4H2,1-2H3/t6?,7?,8-,9-,10?/m1/s1
• InChIKey: MKFSLBADTQAFOB-CTOGJURTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: (1R,4R)-3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
• Synonyms: (1R,4R)-3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

Database IDs

• PubChem SID: 162214824
• PubChem CID: 2771904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1878872
• LogD (pH = 7.4): 2.1878872
• Log P: 2.1878872
• Molar Refractivity: 44.6164 cm^3
• Polarizability: 17.535688 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true