2-chlorohexane

C6H13Cl — CID 12521

IUPAC2-chlorohexane
SMILESCCCCC(C)Cl
InChIInChI=1S/C6H13Cl/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
InChIKeyGLCIPJOIEVLTPR-UHFFFAOYSA-N
MW120.62 g/mol
LogP2.80
Rot. Bonds3

About 2-chlorohexane

2-chlorohexane (PubChem CID 12521) has the molecular formula C6H13Cl and a molecular weight of 120.62 g/mol. Its IUPAC name is 2-chlorohexane.

Molecular Properties

Compound Name2-chlorohexane
PubChem CID12521
Molecular FormulaC6H13Cl
Molecular Weight120.62 g/mol
Exact Mass120.07
IUPAC Name2-chlorohexane
SMILESCCCCC(C)Cl
InChIInChI=1S/C6H13Cl/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
InChIKeyGLCIPJOIEVLTPR-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.62
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Butyl Chloride
CID 8005
1-Chloropentane
CID 10977
Chlorocyclohexane
CID 10952
1,6-Dichlorohexane
CID 16551
2-Chloropentane
CID 12245
1-Chlorohexane
CID 10992
Hexane, 1,2-dichloro-
CID 16550
3-Chloropentane
CID 12016
1-Chloroheptane
CID 12371
3-Chlorohexane
CID 33016
1,7-Dichloroheptane
CID 69965
2,5-Dichlorohexane
CID 25823

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexane?
The IUPAC name of 2-chlorohexane (CID 12521) is 2-chlorohexane.
What is the SMILES notation for 2-chlorohexane?
The canonical SMILES for 2-chlorohexane is CCCCC(C)Cl.
What is the InChIKey of 2-chlorohexane?
The InChIKey is GLCIPJOIEVLTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3.
What are the key properties of 2-chlorohexane?
2-chlorohexane has a molecular weight of 120.62 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexane is sourced from PubChem (CID 12521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).