[(Z)-3-bromobut-2-enyl] formate

C5H7BrO2 — CID 173084434

IUPAC[(Z)-3-bromobut-2-enyl] formate
SMILESC/C(Br)=C/COC=O
InChIInChI=1S/C5H7BrO2/c1-5(6)2-3-8-4-7/h2,4H,3H2,1H3/b5-2-
InChIKeyBCEHYSWLXWBSJQ-DJWKRKHSSA-N
MW179.01 g/mol
LogP1.46
Rot. Bonds3

About [(Z)-3-bromobut-2-enyl] formate

[(Z)-3-bromobut-2-enyl] formate (PubChem CID 173084434) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is [(Z)-3-bromobut-2-enyl] formate.

Molecular Properties

Compound Name[(Z)-3-bromobut-2-enyl] formate
PubChem CID173084434
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name[(Z)-3-bromobut-2-enyl] formate
SMILESC/C(Br)=C/COC=O
InChIInChI=1S/C5H7BrO2/c1-5(6)2-3-8-4-7/h2,4H,3H2,1H3/b5-2-
InChIKeyBCEHYSWLXWBSJQ-DJWKRKHSSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-bromobut-2-enyl] formate?
The IUPAC name of [(Z)-3-bromobut-2-enyl] formate (CID 173084434) is [(Z)-3-bromobut-2-enyl] formate.
What is the SMILES notation for [(Z)-3-bromobut-2-enyl] formate?
The canonical SMILES for [(Z)-3-bromobut-2-enyl] formate is C/C(Br)=C/COC=O.
What is the InChIKey of [(Z)-3-bromobut-2-enyl] formate?
The InChIKey is BCEHYSWLXWBSJQ-DJWKRKHSSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-5(6)2-3-8-4-7/h2,4H,3H2,1H3/b5-2-.
What are the key properties of [(Z)-3-bromobut-2-enyl] formate?
[(Z)-3-bromobut-2-enyl] formate has a molecular weight of 179.01 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-bromobut-2-enyl] formate is sourced from PubChem (CID 173084434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).