2-(bromomethyl)hex-1-ene

C7H13Br — CID 11829979

IUPAC2-(bromomethyl)hex-1-ene
SMILESC=C(CBr)CCCC
InChIInChI=1S/C7H13Br/c1-3-4-5-7(2)6-8/h2-6H2,1H3
InChIKeyUCSAYDCRESHSOF-UHFFFAOYSA-N
MW177.08 g/mol
LogP3.13
Rot. Bonds4

About 2-(bromomethyl)hex-1-ene

2-(bromomethyl)hex-1-ene (PubChem CID 11829979) has the molecular formula C7H13Br and a molecular weight of 177.08 g/mol. Its IUPAC name is 2-(bromomethyl)hex-1-ene.

Molecular Properties

Compound Name2-(bromomethyl)hex-1-ene
PubChem CID11829979
Molecular FormulaC7H13Br
Molecular Weight177.08 g/mol
Exact Mass176.02
IUPAC Name2-(bromomethyl)hex-1-ene
SMILESC=C(CBr)CCCC
InChIInChI=1S/C7H13Br/c1-3-4-5-7(2)6-8/h2-6H2,1H3
InChIKeyUCSAYDCRESHSOF-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)hex-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)hex-1-ene?
The IUPAC name of 2-(bromomethyl)hex-1-ene (CID 11829979) is 2-(bromomethyl)hex-1-ene.
What is the SMILES notation for 2-(bromomethyl)hex-1-ene?
The canonical SMILES for 2-(bromomethyl)hex-1-ene is C=C(CBr)CCCC.
What is the InChIKey of 2-(bromomethyl)hex-1-ene?
The InChIKey is UCSAYDCRESHSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br/c1-3-4-5-7(2)6-8/h2-6H2,1H3.
What are the key properties of 2-(bromomethyl)hex-1-ene?
2-(bromomethyl)hex-1-ene has a molecular weight of 177.08 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)hex-1-ene is sourced from PubChem (CID 11829979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).