1-bromoprop-1-enyl hydrogen carbonate

C4H5BrO3 — CID 175585757

IUPAC1-bromoprop-1-enyl hydrogen carbonate
SMILESCC=C(Br)OC(=O)O
InChIInChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2H,1H3,(H,6,7)
InChIKeyWEXJRCCQAMIBEY-UHFFFAOYSA-N
MW180.98 g/mol
LogP1.94
Rot. Bonds1

About 1-bromoprop-1-enyl hydrogen carbonate

1-bromoprop-1-enyl hydrogen carbonate (PubChem CID 175585757) has the molecular formula C4H5BrO3 and a molecular weight of 180.98 g/mol. Its IUPAC name is 1-bromoprop-1-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-bromoprop-1-enyl hydrogen carbonate
PubChem CID175585757
Molecular FormulaC4H5BrO3
Molecular Weight180.98 g/mol
Exact Mass179.94
IUPAC Name1-bromoprop-1-enyl hydrogen carbonate
SMILESCC=C(Br)OC(=O)O
InChIInChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2H,1H3,(H,6,7)
InChIKeyWEXJRCCQAMIBEY-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

carboxy hydrogen carbonate;hydrochloride
CID 141485807
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
CID 175534100
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicarboxy carbonate
CID 18671322
carboxy hydrogen carbonate;ethanol
CID 175149724
(E)-2-bromobut-2-enoic acid
CID 5383581
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
1-bromoprop-1-en-1-ol
CID 76545266
carbonoperoxoic acid;prop-1-ene
CID 134330161
azane;carboxy acetate;copper
CID 175513331
disodium;carboxy acetate;hydride
CID 173364721
dicarboxy carbonate;manganese
CID 174775106

Frequently Asked Questions

What is the IUPAC name of 1-bromoprop-1-enyl hydrogen carbonate?
The IUPAC name of 1-bromoprop-1-enyl hydrogen carbonate (CID 175585757) is 1-bromoprop-1-enyl hydrogen carbonate.
What is the SMILES notation for 1-bromoprop-1-enyl hydrogen carbonate?
The canonical SMILES for 1-bromoprop-1-enyl hydrogen carbonate is CC=C(Br)OC(=O)O.
What is the InChIKey of 1-bromoprop-1-enyl hydrogen carbonate?
The InChIKey is WEXJRCCQAMIBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO3/c1-2-3(5)8-4(6)7/h2H,1H3,(H,6,7).
What are the key properties of 1-bromoprop-1-enyl hydrogen carbonate?
1-bromoprop-1-enyl hydrogen carbonate has a molecular weight of 180.98 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoprop-1-enyl hydrogen carbonate is sourced from PubChem (CID 175585757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).