1-bromoprop-2-enyl hydrogen carbonate

C4H5BrO3 — CID 57084772

IUPAC1-bromoprop-2-enyl hydrogen carbonate
SMILESC=CC(Br)OC(=O)O
InChIInChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2-3H,1H2,(H,6,7)
InChIKeyZDNJGJJJKYZCNW-UHFFFAOYSA-N
MW180.98 g/mol
LogP1.59
Rot. Bonds2

About 1-bromoprop-2-enyl hydrogen carbonate

1-bromoprop-2-enyl hydrogen carbonate (PubChem CID 57084772) has the molecular formula C4H5BrO3 and a molecular weight of 180.98 g/mol. Its IUPAC name is 1-bromoprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-bromoprop-2-enyl hydrogen carbonate
PubChem CID57084772
Molecular FormulaC4H5BrO3
Molecular Weight180.98 g/mol
Exact Mass179.94
IUPAC Name1-bromoprop-2-enyl hydrogen carbonate
SMILESC=CC(Br)OC(=O)O
InChIInChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2-3H,1H2,(H,6,7)
InChIKeyZDNJGJJJKYZCNW-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 51.59
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'}

Analyze 1-bromoprop-2-enyl hydrogen carbonate with MolForge

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

Launch Full Analysis

Related Compounds

Hydrogen allyl carbonate
CID 10953437
2-Bromoprop-2-enyl hydrogen carbonate
CID 22386375
Bromo prop-2-enyl carbonate
CID 54464158
Ethene;prop-2-enyl hydrogen carbonate
CID 87852162
Bis(1-bromoprop-2-enyl) carbonate
CID 88469170
Prop-2-enyl hydrogen carbonate;hydrochloride
CID 88472095
[(E)-3-bromoprop-2-enyl] ethyl carbonate
CID 156388883
[(E)-3-bromoprop-2-enyl] methyl carbonate
CID 156388885
2-Bromoethyl prop-2-enyl carbonate
CID 158726189
3-Bromoprop-2-enyl methyl carbonate
CID 164884272
3-Bromoprop-2-enyl ethyl carbonate
CID 164884276
Lithium;hydride;prop-2-enyl hydrogen carbonate
CID 173018678

Frequently Asked Questions

What is the IUPAC name of 1-bromoprop-2-enyl hydrogen carbonate?
The IUPAC name of 1-bromoprop-2-enyl hydrogen carbonate (CID 57084772) is 1-bromoprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-bromoprop-2-enyl hydrogen carbonate?
The canonical SMILES for 1-bromoprop-2-enyl hydrogen carbonate is C=CC(Br)OC(=O)O.
What is the InChIKey of 1-bromoprop-2-enyl hydrogen carbonate?
The InChIKey is ZDNJGJJJKYZCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2-3H,1H2,(H,6,7).
What are the key properties of 1-bromoprop-2-enyl hydrogen carbonate?
1-bromoprop-2-enyl hydrogen carbonate has a molecular weight of 180.98 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 57084772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).