(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene

C9H13Cl — CID 131843170

IUPAC(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene
SMILESC[C@]1(Cl)[C@@H]2C=CCCC[C@@H]21
InChIInChI=1S/C9H13Cl/c1-9(10)7-5-3-2-4-6-8(7)9/h3,5,7-8H,2,4,6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyPCARUSHROSPXGZ-VGMNWLOBSA-N
MW156.66 g/mol
LogP2.97
Rot. Bonds

About (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene

(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene (PubChem CID 131843170) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene.

Molecular Properties

Compound Name(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene
PubChem CID131843170
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene
SMILESC[C@]1(Cl)[C@@H]2C=CCCC[C@@H]21
InChIInChI=1S/C9H13Cl/c1-9(10)7-5-3-2-4-6-8(7)9/h3,5,7-8H,2,4,6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyPCARUSHROSPXGZ-VGMNWLOBSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene?
The IUPAC name of (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene (CID 131843170) is (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene.
What is the SMILES notation for (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene?
The canonical SMILES for (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene is C[C@]1(Cl)[C@@H]2C=CCCC[C@@H]21.
What is the InChIKey of (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene?
The InChIKey is PCARUSHROSPXGZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H13Cl/c1-9(10)7-5-3-2-4-6-8(7)9/h3,5,7-8H,2,4,6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene?
(1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene has a molecular weight of 156.66 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R)-8-chloro-8-methylbicyclo[5.1.0]oct-2-ene is sourced from PubChem (CID 131843170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).