1-(2-chloroethyl)-2-ethynylcyclohexene

C10H13Cl — CID 57381244

IUPAC1-(2-chloroethyl)-2-ethynylcyclohexene
SMILESC#CC1=C(CCCl)CCCC1
InChIInChI=1S/C10H13Cl/c1-2-9-5-3-4-6-10(9)7-8-11/h1H,3-8H2
InChIKeyFFPAXEIHIXCZEE-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.12
Rot. Bonds2

About 1-(2-chloroethyl)-2-ethynylcyclohexene

1-(2-chloroethyl)-2-ethynylcyclohexene (PubChem CID 57381244) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-ethynylcyclohexene.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-ethynylcyclohexene
PubChem CID57381244
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-(2-chloroethyl)-2-ethynylcyclohexene
SMILESC#CC1=C(CCCl)CCCC1
InChIInChI=1S/C10H13Cl/c1-2-9-5-3-4-6-10(9)7-8-11/h1H,3-8H2
InChIKeyFFPAXEIHIXCZEE-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-ethynylcyclohexene?
The IUPAC name of 1-(2-chloroethyl)-2-ethynylcyclohexene (CID 57381244) is 1-(2-chloroethyl)-2-ethynylcyclohexene.
What is the SMILES notation for 1-(2-chloroethyl)-2-ethynylcyclohexene?
The canonical SMILES for 1-(2-chloroethyl)-2-ethynylcyclohexene is C#CC1=C(CCCl)CCCC1.
What is the InChIKey of 1-(2-chloroethyl)-2-ethynylcyclohexene?
The InChIKey is FFPAXEIHIXCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-2-9-5-3-4-6-10(9)7-8-11/h1H,3-8H2.
What are the key properties of 1-(2-chloroethyl)-2-ethynylcyclohexene?
1-(2-chloroethyl)-2-ethynylcyclohexene has a molecular weight of 168.67 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-ethynylcyclohexene is sourced from PubChem (CID 57381244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).