2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone

C9H12Cl2O — CID 118153188

IUPAC2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)CCl)C(Cl)C1
InChIInChI=1S/C9H12Cl2O/c1-6-2-3-7(8(11)4-6)9(12)5-10/h3,6,8H,2,4-5H2,1H3
InChIKeyHKAVFEYFMZAOJM-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.76
Rot. Bonds2

About 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone

2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone (PubChem CID 118153188) has the molecular formula C9H12Cl2O and a molecular weight of 207.10 g/mol. Its IUPAC name is 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone
PubChem CID118153188
Molecular FormulaC9H12Cl2O
Molecular Weight207.10 g/mol
Exact Mass206.03
IUPAC Name2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone
SMILESCC1CC=C(C(=O)CCl)C(Cl)C1
InChIInChI=1S/C9H12Cl2O/c1-6-2-3-7(8(11)4-6)9(12)5-10/h3,6,8H,2,4-5H2,1H3
InChIKeyHKAVFEYFMZAOJM-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone (CID 118153188) is 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone is CC1CC=C(C(=O)CCl)C(Cl)C1.
What is the InChIKey of 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone?
The InChIKey is HKAVFEYFMZAOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O/c1-6-2-3-7(8(11)4-6)9(12)5-10/h3,6,8H,2,4-5H2,1H3.
What are the key properties of 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone?
2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone has a molecular weight of 207.10 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-chloro-4-methylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 118153188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).