6-(2-chloroethynyl)-1-methylcyclohexene

C9H11Cl — CID 21482545

IUPAC6-(2-chloroethynyl)-1-methylcyclohexene
SMILESCC1=CCCCC1C#CCl
InChIInChI=1S/C9H11Cl/c1-8-4-2-3-5-9(8)6-7-10/h4,9H,2-3,5H2,1H3
InChIKeyBTAMVJMAUBCYCU-UHFFFAOYSA-N
MW154.64 g/mol
LogP2.93
Rot. Bonds

About 6-(2-chloroethynyl)-1-methylcyclohexene

6-(2-chloroethynyl)-1-methylcyclohexene (PubChem CID 21482545) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 6-(2-chloroethynyl)-1-methylcyclohexene.

Molecular Properties

Compound Name6-(2-chloroethynyl)-1-methylcyclohexene
PubChem CID21482545
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name6-(2-chloroethynyl)-1-methylcyclohexene
SMILESCC1=CCCCC1C#CCl
InChIInChI=1S/C9H11Cl/c1-8-4-2-3-5-9(8)6-7-10/h4,9H,2-3,5H2,1H3
InChIKeyBTAMVJMAUBCYCU-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(2-chloroethynyl)-1-methylcyclohexene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethynyl)-1-methylcyclohexene?
The IUPAC name of 6-(2-chloroethynyl)-1-methylcyclohexene (CID 21482545) is 6-(2-chloroethynyl)-1-methylcyclohexene.
What is the SMILES notation for 6-(2-chloroethynyl)-1-methylcyclohexene?
The canonical SMILES for 6-(2-chloroethynyl)-1-methylcyclohexene is CC1=CCCCC1C#CCl.
What is the InChIKey of 6-(2-chloroethynyl)-1-methylcyclohexene?
The InChIKey is BTAMVJMAUBCYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-8-4-2-3-5-9(8)6-7-10/h4,9H,2-3,5H2,1H3.
What are the key properties of 6-(2-chloroethynyl)-1-methylcyclohexene?
6-(2-chloroethynyl)-1-methylcyclohexene has a molecular weight of 154.64 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethynyl)-1-methylcyclohexene is sourced from PubChem (CID 21482545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).