bromo prop-2-enyl carbonate

C4H5BrO3 — CID 54464158

IUPACbromo prop-2-enyl carbonate
SMILESC=CCOC(=O)OBr
InChIInChI=1S/C4H5BrO3/c1-2-3-7-4(6)8-5/h2H,1,3H2
InChIKeyXDROLTBECYEDNP-UHFFFAOYSA-N
MW180.98 g/mol
LogP1.64
Rot. Bonds2

About bromo prop-2-enyl carbonate

bromo prop-2-enyl carbonate (PubChem CID 54464158) has the molecular formula C4H5BrO3 and a molecular weight of 180.98 g/mol. Its IUPAC name is bromo prop-2-enyl carbonate.

Molecular Properties

Compound Namebromo prop-2-enyl carbonate
PubChem CID54464158
Molecular FormulaC4H5BrO3
Molecular Weight180.98 g/mol
Exact Mass179.94
IUPAC Namebromo prop-2-enyl carbonate
SMILESC=CCOC(=O)OBr
InChIInChI=1S/C4H5BrO3/c1-2-3-7-4(6)8-5/h2H,1,3H2
InChIKeyXDROLTBECYEDNP-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo prop-2-enyl carbonate?
The IUPAC name of bromo prop-2-enyl carbonate (CID 54464158) is bromo prop-2-enyl carbonate.
What is the SMILES notation for bromo prop-2-enyl carbonate?
The canonical SMILES for bromo prop-2-enyl carbonate is C=CCOC(=O)OBr.
What is the InChIKey of bromo prop-2-enyl carbonate?
The InChIKey is XDROLTBECYEDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO3/c1-2-3-7-4(6)8-5/h2H,1,3H2.
What are the key properties of bromo prop-2-enyl carbonate?
bromo prop-2-enyl carbonate has a molecular weight of 180.98 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo prop-2-enyl carbonate is sourced from PubChem (CID 54464158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).