2-bromohexane

C6H13Br — CID 18805

IUPAC2-bromohexane
SMILESCCCCC(C)Br
InChIInChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
InChIKeyNEBYCXAKZCQWAW-UHFFFAOYSA-N
MW165.07 g/mol
LogP2.96
Rot. Bonds3

About 2-bromohexane

2-bromohexane (PubChem CID 18805) has the molecular formula C6H13Br and a molecular weight of 165.07 g/mol. Its IUPAC name is 2-bromohexane.

Molecular Properties

Compound Name2-bromohexane
PubChem CID18805
Molecular FormulaC6H13Br
Molecular Weight165.07 g/mol
Exact Mass164.02
IUPAC Name2-bromohexane
SMILESCCCCC(C)Br
InChIInChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
InChIKeyNEBYCXAKZCQWAW-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromohexane with MolForge

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

Launch Full Analysis

Related Compounds

1-Bromohexane
CID 8101
2-Bromobutane
CID 6554
1-Bromopentane
CID 8057
2-Bromopentane
CID 7890
1-Bromoheptane
CID 12369
1,4-Dibromopentane
CID 79082
3-Bromopentane
CID 15738
2-Bromoheptane
CID 16090
3-Bromoheptane
CID 16091
3-Bromohexane
CID 18806
4-Bromoheptane
CID 70460
2,5-Dibromohexane
CID 91232

Frequently Asked Questions

What is the IUPAC name of 2-bromohexane?
The IUPAC name of 2-bromohexane (CID 18805) is 2-bromohexane.
What is the SMILES notation for 2-bromohexane?
The canonical SMILES for 2-bromohexane is CCCCC(C)Br.
What is the InChIKey of 2-bromohexane?
The InChIKey is NEBYCXAKZCQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3.
What are the key properties of 2-bromohexane?
2-bromohexane has a molecular weight of 165.07 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromohexane is sourced from PubChem (CID 18805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).