(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene

C9H12 — CID 12573125

IUPAC(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene
SMILESC1=C[C@@H]2C[C@H](C1)[C@H]1C[C@H]12
InChIInChI=1S/C9H12/c1-2-6-4-7(3-1)9-5-8(6)9/h1-2,6-9H,3-5H2/t6-,7+,8+,9-/m1/s1
InChIKeyVPKPVMKLFXCLTE-RYPBNFRJSA-N
MW120.19 g/mol
LogP2.22
Rot. Bonds

About (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene

(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene (PubChem CID 12573125) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene.

Molecular Properties

Compound Name(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene
PubChem CID12573125
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene
SMILESC1=C[C@@H]2C[C@H](C1)[C@H]1C[C@H]12
InChIInChI=1S/C9H12/c1-2-6-4-7(3-1)9-5-8(6)9/h1-2,6-9H,3-5H2/t6-,7+,8+,9-/m1/s1
InChIKeyVPKPVMKLFXCLTE-RYPBNFRJSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 137993
CID 137993
CID 138025
CID 138025
CID 576037
CID 576037
CID 12600339
CID 12600339
CID 12600340
CID 12600340
CID 13434773
CID 13434773
CID 21960515
CID 21960515
CID 91150339
CID 91150339
CID 140174
CID 140174
CID 145094
CID 145094
CID 145624
CID 145624
CID 138841
CID 138841

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene?
The IUPAC name of (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene (CID 12573125) is (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene.
What is the SMILES notation for (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene?
The canonical SMILES for (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene is C1=C[C@@H]2C[C@H](C1)[C@H]1C[C@H]12.
What is the InChIKey of (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene?
The InChIKey is VPKPVMKLFXCLTE-RYPBNFRJSA-N. The full InChI is InChI=1S/C9H12/c1-2-6-4-7(3-1)9-5-8(6)9/h1-2,6-9H,3-5H2/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene?
(1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene has a molecular weight of 120.19 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-tricyclo[3.3.1.02,4]non-6-ene is sourced from PubChem (CID 12573125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).