1-bromo-2-methylhexane

C7H15Br — CID 11745204

IUPAC1-bromo-2-methylhexane
SMILESCCCCC(C)CBr
InChIInChI=1S/C7H15Br/c1-3-4-5-7(2)6-8/h7H,3-6H2,1-2H3
InChIKeyCKHQKWRHPZIGTM-UHFFFAOYSA-N
MW179.10 g/mol
LogP3.21
Rot. Bonds4

About 1-bromo-2-methylhexane

1-bromo-2-methylhexane (PubChem CID 11745204) has the molecular formula C7H15Br and a molecular weight of 179.10 g/mol. Its IUPAC name is 1-bromo-2-methylhexane.

Molecular Properties

Compound Name1-bromo-2-methylhexane
PubChem CID11745204
Molecular FormulaC7H15Br
Molecular Weight179.10 g/mol
Exact Mass178.04
IUPAC Name1-bromo-2-methylhexane
SMILESCCCCC(C)CBr
InChIInChI=1S/C7H15Br/c1-3-4-5-7(2)6-8/h7H,3-6H2,1-2H3
InChIKeyCKHQKWRHPZIGTM-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 53.21
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-bromo-2-methylhexane?
The IUPAC name of 1-bromo-2-methylhexane (CID 11745204) is 1-bromo-2-methylhexane.
What is the SMILES notation for 1-bromo-2-methylhexane?
The canonical SMILES for 1-bromo-2-methylhexane is CCCCC(C)CBr.
What is the InChIKey of 1-bromo-2-methylhexane?
The InChIKey is CKHQKWRHPZIGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br/c1-3-4-5-7(2)6-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-bromo-2-methylhexane?
1-bromo-2-methylhexane has a molecular weight of 179.10 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylhexane is sourced from PubChem (CID 11745204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).