4-bromo-2-(bromomethyl)but-1-en-3-yne

C5H4Br2 — CID 12614095

IUPAC4-bromo-2-(bromomethyl)but-1-en-3-yne
SMILESC=C(C#CBr)CBr
InChIInChI=1S/C5H4Br2/c1-5(4-7)2-3-6/h1,4H2
InChIKeyUCUIDYZCEDTPAX-UHFFFAOYSA-N
MW223.89 g/mol
LogP2.29
Rot. Bonds1

About 4-bromo-2-(bromomethyl)but-1-en-3-yne

4-bromo-2-(bromomethyl)but-1-en-3-yne (PubChem CID 12614095) has the molecular formula C5H4Br2 and a molecular weight of 223.89 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)but-1-en-3-yne.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)but-1-en-3-yne
PubChem CID12614095
Molecular FormulaC5H4Br2
Molecular Weight223.89 g/mol
Exact Mass221.87
IUPAC Name4-bromo-2-(bromomethyl)but-1-en-3-yne
SMILESC=C(C#CBr)CBr
InChIInChI=1S/C5H4Br2/c1-5(4-7)2-3-6/h1,4H2
InChIKeyUCUIDYZCEDTPAX-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.89
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)but-1-en-3-yne?
The IUPAC name of 4-bromo-2-(bromomethyl)but-1-en-3-yne (CID 12614095) is 4-bromo-2-(bromomethyl)but-1-en-3-yne.
What is the SMILES notation for 4-bromo-2-(bromomethyl)but-1-en-3-yne?
The canonical SMILES for 4-bromo-2-(bromomethyl)but-1-en-3-yne is C=C(C#CBr)CBr.
What is the InChIKey of 4-bromo-2-(bromomethyl)but-1-en-3-yne?
The InChIKey is UCUIDYZCEDTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2/c1-5(4-7)2-3-6/h1,4H2.
What are the key properties of 4-bromo-2-(bromomethyl)but-1-en-3-yne?
4-bromo-2-(bromomethyl)but-1-en-3-yne has a molecular weight of 223.89 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)but-1-en-3-yne is sourced from PubChem (CID 12614095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).