4-bromobut-2-enyl hydrogen carbonate

C5H7BrO3 — CID 174712410

IUPAC4-bromobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CCBr
InChIInChI=1S/C5H7BrO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8)
InChIKeyZEFSIFYWUBJWFA-UHFFFAOYSA-N
MW195.01 g/mol
LogP1.63
Rot. Bonds3

About 4-bromobut-2-enyl hydrogen carbonate

4-bromobut-2-enyl hydrogen carbonate (PubChem CID 174712410) has the molecular formula C5H7BrO3 and a molecular weight of 195.01 g/mol. Its IUPAC name is 4-bromobut-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name4-bromobut-2-enyl hydrogen carbonate
PubChem CID174712410
Molecular FormulaC5H7BrO3
Molecular Weight195.01 g/mol
Exact Mass193.96
IUPAC Name4-bromobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CCBr
InChIInChI=1S/C5H7BrO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8)
InChIKeyZEFSIFYWUBJWFA-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromobut-2-enyl hydrogen carbonate?
The IUPAC name of 4-bromobut-2-enyl hydrogen carbonate (CID 174712410) is 4-bromobut-2-enyl hydrogen carbonate.
What is the SMILES notation for 4-bromobut-2-enyl hydrogen carbonate?
The canonical SMILES for 4-bromobut-2-enyl hydrogen carbonate is O=C(O)OCC=CCBr.
What is the InChIKey of 4-bromobut-2-enyl hydrogen carbonate?
The InChIKey is ZEFSIFYWUBJWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO3/c6-3-1-2-4-9-5(7)8/h1-2H,3-4H2,(H,7,8).
What are the key properties of 4-bromobut-2-enyl hydrogen carbonate?
4-bromobut-2-enyl hydrogen carbonate has a molecular weight of 195.01 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-enyl hydrogen carbonate is sourced from PubChem (CID 174712410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).