1,4-dichloro-2-methylcyclohexane

C7H12Cl2 — CID 44557993

IUPAC1,4-dichloro-2-methylcyclohexane
SMILESCC1CC(Cl)CCC1Cl
InChIInChI=1S/C7H12Cl2/c1-5-4-6(8)2-3-7(5)9/h5-7H,2-4H2,1H3
InChIKeyFYQYTYYKABNSQL-UHFFFAOYSA-N
MW167.08 g/mol
LogP3.02
Rot. Bonds

About 1,4-dichloro-2-methylcyclohexane

1,4-dichloro-2-methylcyclohexane (PubChem CID 44557993) has the molecular formula C7H12Cl2 and a molecular weight of 167.08 g/mol. Its IUPAC name is 1,4-dichloro-2-methylcyclohexane.

Molecular Properties

Compound Name1,4-dichloro-2-methylcyclohexane
PubChem CID44557993
Molecular FormulaC7H12Cl2
Molecular Weight167.08 g/mol
Exact Mass166.03
IUPAC Name1,4-dichloro-2-methylcyclohexane
SMILESCC1CC(Cl)CCC1Cl
InChIInChI=1S/C7H12Cl2/c1-5-4-6(8)2-3-7(5)9/h5-7H,2-4H2,1H3
InChIKeyFYQYTYYKABNSQL-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.08
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,4-dichloro-2-methylcyclohexane?
The IUPAC name of 1,4-dichloro-2-methylcyclohexane (CID 44557993) is 1,4-dichloro-2-methylcyclohexane.
What is the SMILES notation for 1,4-dichloro-2-methylcyclohexane?
The canonical SMILES for 1,4-dichloro-2-methylcyclohexane is CC1CC(Cl)CCC1Cl.
What is the InChIKey of 1,4-dichloro-2-methylcyclohexane?
The InChIKey is FYQYTYYKABNSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2/c1-5-4-6(8)2-3-7(5)9/h5-7H,2-4H2,1H3.
What are the key properties of 1,4-dichloro-2-methylcyclohexane?
1,4-dichloro-2-methylcyclohexane has a molecular weight of 167.08 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-methylcyclohexane is sourced from PubChem (CID 44557993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).