(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate

C4H4Br2O6 — CID 87075449

IUPAC(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate
SMILESO=C(O)OCC(Br)(Br)OC(=O)O
InChIInChI=1S/C4H4Br2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10)
InChIKeyWCEHTAFNVZDGKT-UHFFFAOYSA-N
MW307.88 g/mol
LogP1.82
Rot. Bonds3

About (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate

(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate (PubChem CID 87075449) has the molecular formula C4H4Br2O6 and a molecular weight of 307.88 g/mol. Its IUPAC name is (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate.

Molecular Properties

Compound Name(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate
PubChem CID87075449
Molecular FormulaC4H4Br2O6
Molecular Weight307.88 g/mol
Exact Mass305.84
IUPAC Name(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate
SMILESO=C(O)OCC(Br)(Br)OC(=O)O
InChIInChI=1S/C4H4Br2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10)
InChIKeyWCEHTAFNVZDGKT-UHFFFAOYSA-N
XLogP1.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.88
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate?
The IUPAC name of (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate (CID 87075449) is (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate.
What is the SMILES notation for (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate?
The canonical SMILES for (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate is O=C(O)OCC(Br)(Br)OC(=O)O.
What is the InChIKey of (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate?
The InChIKey is WCEHTAFNVZDGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10).
What are the key properties of (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate?
(1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate has a molecular weight of 307.88 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dibromo-2-carboxyoxyethyl) hydrogen carbonate is sourced from PubChem (CID 87075449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).