1-(2-chloroethynyl)cyclohexene

C8H9Cl — CID 12597347

IUPAC1-(2-chloroethynyl)cyclohexene
SMILESClC#CC1=CCCCC1
InChIInChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyQWXPIRAOIURLBE-UHFFFAOYSA-N
MW140.61 g/mol
LogP2.69
Rot. Bonds

About 1-(2-chloroethynyl)cyclohexene

1-(2-chloroethynyl)cyclohexene (PubChem CID 12597347) has the molecular formula C8H9Cl and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-(2-chloroethynyl)cyclohexene.

Molecular Properties

Compound Name1-(2-chloroethynyl)cyclohexene
PubChem CID12597347
Molecular FormulaC8H9Cl
Molecular Weight140.61 g/mol
Exact Mass140.04
IUPAC Name1-(2-chloroethynyl)cyclohexene
SMILESClC#CC1=CCCCC1
InChIInChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyQWXPIRAOIURLBE-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynylcyclohexene
CID 79128
1,1'-Ethyne-1,2-diyldicyclohexene
CID 235024
Cyclohexene, 1-(1-propynyl)-
CID 577619
1-Hex-1-ynyl-cyclohexene
CID 11147892
Cyclohexenylethynyllithium
CID 10855411
1-(4-Fluorobut-1-ynyl)cyclohexene
CID 90767795
1-(5-Fluoropent-1-ynyl)cyclohexene
CID 90907558
1-(3-Fluoroprop-1-ynyl)cyclohexene
CID 91274378
1-But-3-en-1-ynylcyclohexene
CID 13581504
1-(6-Chlorohex-1-ynyl)cyclohexene
CID 14430050
Cyclohexene, 1-(1,3-butadiynyl)-
CID 45079141
Magnesium;1-ethynylcyclohexene;bromide
CID 56934143

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethynyl)cyclohexene?
The IUPAC name of 1-(2-chloroethynyl)cyclohexene (CID 12597347) is 1-(2-chloroethynyl)cyclohexene.
What is the SMILES notation for 1-(2-chloroethynyl)cyclohexene?
The canonical SMILES for 1-(2-chloroethynyl)cyclohexene is ClC#CC1=CCCCC1.
What is the InChIKey of 1-(2-chloroethynyl)cyclohexene?
The InChIKey is QWXPIRAOIURLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2.
What are the key properties of 1-(2-chloroethynyl)cyclohexene?
1-(2-chloroethynyl)cyclohexene has a molecular weight of 140.61 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynyl)cyclohexene is sourced from PubChem (CID 12597347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).