1-bromohexane

C6H13Br — CID 8101

IUPAC1-bromohexane
SMILESCCCCCCBr
InChIInChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyMNDIARAMWBIKFW-UHFFFAOYSA-N
MW165.07 g/mol
LogP2.96
Rot. Bonds4

About 1-bromohexane

1-bromohexane (PubChem CID 8101) has the molecular formula C6H13Br and a molecular weight of 165.07 g/mol. Its IUPAC name is 1-bromohexane.

Molecular Properties

Compound Name1-bromohexane
PubChem CID8101
Molecular FormulaC6H13Br
Molecular Weight165.07 g/mol
Exact Mass164.02
IUPAC Name1-bromohexane
SMILESCCCCCCBr
InChIInChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyMNDIARAMWBIKFW-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Butyl bromide
CID 8002
1-Bromopentane
CID 8057
2-Bromopentane
CID 7890
1-Bromoheptane
CID 12369
1,6-Dibromohexane
CID 12368
2-Bromohexane
CID 18805
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 1-bromohexane?
The IUPAC name of 1-bromohexane (CID 8101) is 1-bromohexane.
What is the SMILES notation for 1-bromohexane?
The canonical SMILES for 1-bromohexane is CCCCCCBr.
What is the InChIKey of 1-bromohexane?
The InChIKey is MNDIARAMWBIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3.
What are the key properties of 1-bromohexane?
1-bromohexane has a molecular weight of 165.07 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexane is sourced from PubChem (CID 8101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).