bis(2,4-dibromophenyl) carbonate

C13H6Br4O3 — CID 54492294

IUPACbis(2,4-dibromophenyl) carbonate
SMILESO=C(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C13H6Br4O3/c14-7-1-3-11(9(16)5-7)19-13(18)20-12-4-2-8(15)6-10(12)17/h1-6H
InChIKeyXWOQWJFTJURQGR-UHFFFAOYSA-N
MW529.80 g/mol
LogP6.31
Rot. Bonds2

About bis(2,4-dibromophenyl) carbonate

bis(2,4-dibromophenyl) carbonate (PubChem CID 54492294) has the molecular formula C13H6Br4O3 and a molecular weight of 529.80 g/mol. Its IUPAC name is bis(2,4-dibromophenyl) carbonate.

Molecular Properties

Compound Namebis(2,4-dibromophenyl) carbonate
PubChem CID54492294
Molecular FormulaC13H6Br4O3
Molecular Weight529.80 g/mol
Exact Mass525.71
IUPAC Namebis(2,4-dibromophenyl) carbonate
SMILESO=C(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C13H6Br4O3/c14-7-1-3-11(9(16)5-7)19-13(18)20-12-4-2-8(15)6-10(12)17/h1-6H
InChIKeyXWOQWJFTJURQGR-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromophenyl) carbonofluoridate
CID 165349274
(2,4-dibromophenyl) 2-hydroxyacetate
CID 130668337
(2,4-dibromophenyl) cyclopropanecarboxylate
CID 836257
(2,4-dibromophenyl) N-ethenylcarbamate
CID 71409205
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(2S)-2-cyclopropyl-2-(2,4-dibromophenoxy)acetic acid
CID 138684182
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromophenyl) carbonate?
The IUPAC name of bis(2,4-dibromophenyl) carbonate (CID 54492294) is bis(2,4-dibromophenyl) carbonate.
What is the SMILES notation for bis(2,4-dibromophenyl) carbonate?
The canonical SMILES for bis(2,4-dibromophenyl) carbonate is O=C(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br.
What is the InChIKey of bis(2,4-dibromophenyl) carbonate?
The InChIKey is XWOQWJFTJURQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br4O3/c14-7-1-3-11(9(16)5-7)19-13(18)20-12-4-2-8(15)6-10(12)17/h1-6H.
What are the key properties of bis(2,4-dibromophenyl) carbonate?
bis(2,4-dibromophenyl) carbonate has a molecular weight of 529.80 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibromophenyl) carbonate is sourced from PubChem (CID 54492294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).