(1R,2S,4R,6S)-tricyclo[2.2.1.0^{2,6}]heptane

• ChemBase ID: 79671
• Molecular Formular: C7H10
• Molecular Mass: 94.1543
• Monoisotopic Mass: 94.07825032
• SMILES: [C@H]12C[C@@H]3[C@H](C1)[C@@H]3C2
• Canonical SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2
• InChI: InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2/t4?,5-,6-,7?/m1/s1
• InChIKey: BYBGSCXPMGPLFP-RKXXOXFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S)-tricyclo[2.2.1.0^{2,6}]heptane
• IUPAC Traditional name: (1R,2S,4R,6S)-tricyclo[2.2.1.0^{2,6}]heptane
• Synonyms: Nortricyclene; (1R,2S,4S,6r)-Tricyclo[2.2.1.0~2,6~]heptane

Database IDs

• MDL Number: MFCD06796341
• PubChem SID: 162044434
• PubChem CID: 78962

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5543306
• LogD (pH = 7.4): 1.5543306
• Log P: 1.5543306
• Molar Refractivity: 28.393 cm^3
• Polarizability: 11.4454775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic