2-(bromomethyl)but-1-ene

C5H9Br — CID 11062538

IUPAC2-(bromomethyl)but-1-ene
SMILESC=C(CC)CBr
InChIInChI=1S/C5H9Br/c1-3-5(2)4-6/h2-4H2,1H3
InChIKeyGGSSDTPXFJPNNS-UHFFFAOYSA-N
MW149.03 g/mol
LogP2.35
Rot. Bonds2

About 2-(bromomethyl)but-1-ene

2-(bromomethyl)but-1-ene (PubChem CID 11062538) has the molecular formula C5H9Br and a molecular weight of 149.03 g/mol. Its IUPAC name is 2-(bromomethyl)but-1-ene.

Molecular Properties

Compound Name2-(bromomethyl)but-1-ene
PubChem CID11062538
Molecular FormulaC5H9Br
Molecular Weight149.03 g/mol
Exact Mass147.99
IUPAC Name2-(bromomethyl)but-1-ene
SMILESC=C(CC)CBr
InChIInChI=1S/C5H9Br/c1-3-5(2)4-6/h2-4H2,1H3
InChIKeyGGSSDTPXFJPNNS-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.03
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)but-1-ene?
The IUPAC name of 2-(bromomethyl)but-1-ene (CID 11062538) is 2-(bromomethyl)but-1-ene.
What is the SMILES notation for 2-(bromomethyl)but-1-ene?
The canonical SMILES for 2-(bromomethyl)but-1-ene is C=C(CC)CBr.
What is the InChIKey of 2-(bromomethyl)but-1-ene?
The InChIKey is GGSSDTPXFJPNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br/c1-3-5(2)4-6/h2-4H2,1H3.
What are the key properties of 2-(bromomethyl)but-1-ene?
2-(bromomethyl)but-1-ene has a molecular weight of 149.03 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)but-1-ene is sourced from PubChem (CID 11062538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).