3-chlorocyclohexene

C6H9Cl — CID 17120

IUPAC3-chlorocyclohexene
SMILESClC1C=CCCC1
InChIInChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyLNGQLHZIYFQUIR-UHFFFAOYSA-N
MW116.59 g/mol
LogP2.33
Rot. Bonds

About 3-chlorocyclohexene

3-chlorocyclohexene (PubChem CID 17120) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is 3-chlorocyclohexene.

Molecular Properties

Compound Name3-chlorocyclohexene
PubChem CID17120
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name3-chlorocyclohexene
SMILESClC1C=CCCC1
InChIInChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyLNGQLHZIYFQUIR-UHFFFAOYSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.33
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'}

Analyze 3-chlorocyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Chlorocyclohexene
CID 13593
3-Chlorocyclopent-1-ene
CID 7297
3,4,5,6-Tetrachlorocyclohexene
CID 15691
3-Nonene, 9-chloro-, (3Z)-
CID 12795776
4-Chlorocyclohexene
CID 13592
3-Chlorocyclohept-1-ene
CID 13842131
5-Dodecene, 12-chloro-, (5Z)-
CID 6450294
cis-6-Chloro-2-hexene
CID 12466001
7-Chloro-1-heptene
CID 12955924
1,6-Dichlorocyclohexene
CID 12211415
1,3-Dichlorocyclohexene
CID 20523448
3-(Chloromethyl)cyclohexene
CID 556838

Frequently Asked Questions

What is the IUPAC name of 3-chlorocyclohexene?
The IUPAC name of 3-chlorocyclohexene (CID 17120) is 3-chlorocyclohexene.
What is the SMILES notation for 3-chlorocyclohexene?
The canonical SMILES for 3-chlorocyclohexene is ClC1C=CCCC1.
What is the InChIKey of 3-chlorocyclohexene?
The InChIKey is LNGQLHZIYFQUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2.
What are the key properties of 3-chlorocyclohexene?
3-chlorocyclohexene has a molecular weight of 116.59 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorocyclohexene is sourced from PubChem (CID 17120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).