3-bromohexane

C6H13Br — CID 18806

IUPAC3-bromohexane
SMILESCCCC(Br)CC
InChIInChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyIOZOJWNUKLCDML-UHFFFAOYSA-N
MW165.07 g/mol
LogP2.96
Rot. Bonds3

About 3-bromohexane

3-bromohexane (PubChem CID 18806) has the molecular formula C6H13Br and a molecular weight of 165.07 g/mol. Its IUPAC name is 3-bromohexane.

Molecular Properties

Compound Name3-bromohexane
PubChem CID18806
Molecular FormulaC6H13Br
Molecular Weight165.07 g/mol
Exact Mass164.02
IUPAC Name3-bromohexane
SMILESCCCC(Br)CC
InChIInChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyIOZOJWNUKLCDML-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'}

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Related Compounds

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CID 15738
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3-bromopentyl(trimethyl)azanium bromide
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5-bromooct-2-ene
CID 57219131
2-bromobutyl(trichloro)silane
CID 134933989
1-bromobutylsilane
CID 174507428
1-bromo-1-iodobutane
CID 22138270
5-bromo-1-propylsulfonylheptane
CID 106732536
(4R)-3-bromo-4-chloroheptane
CID 138653502
CID 88797097
CID 88797097
2-bromo-1-isothiocyanatopentane
CID 175174970

Frequently Asked Questions

What is the IUPAC name of 3-bromohexane?
The IUPAC name of 3-bromohexane (CID 18806) is 3-bromohexane.
What is the SMILES notation for 3-bromohexane?
The canonical SMILES for 3-bromohexane is CCCC(Br)CC.
What is the InChIKey of 3-bromohexane?
The InChIKey is IOZOJWNUKLCDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 3-bromohexane?
3-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 3-bromohexane is sourced from PubChem (CID 18806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).