3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid

C7H6Br2O4 — CID 57066920

IUPAC3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid
SMILESO=C1C(Br)CC(C(=O)O)C(=O)C1Br
InChIInChI=1S/C7H6Br2O4/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h2-4H,1H2,(H,12,13)
InChIKeyDEMRDOADJHMAJO-UHFFFAOYSA-N
MW313.93 g/mol
LogP0.76
Rot. Bonds1

About 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid

3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid (PubChem CID 57066920) has the molecular formula C7H6Br2O4 and a molecular weight of 313.93 g/mol. Its IUPAC name is 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid
PubChem CID57066920
Molecular FormulaC7H6Br2O4
Molecular Weight313.93 g/mol
Exact Mass311.86
IUPAC Name3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid
SMILESO=C1C(Br)CC(C(=O)O)C(=O)C1Br
InChIInChI=1S/C7H6Br2O4/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h2-4H,1H2,(H,12,13)
InChIKeyDEMRDOADJHMAJO-UHFFFAOYSA-N
XLogP0.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.93
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
CID 129384541
(3R,5R)-5-methyl-2-oxooxolane-3-carboxylic acid
CID 129375031
(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98124662
5-methylidene-2-oxooxolane-3-carboxylic acid
CID 102363919
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(1R)-2-methylidenecyclopropane-1-carboxylic acid
CID 54231794
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
CID 7500869
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
2-oxo-8-propan-2-yl-1-oxaspiro[4.5]decane-3-carboxylic acid
CID 71446662
ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid
CID 168928114
3-acetyl-2,4-dioxocyclopentane-1-carboxylic acid
CID 88781055

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid (CID 57066920) is 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid is O=C1C(Br)CC(C(=O)O)C(=O)C1Br.
What is the InChIKey of 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid?
The InChIKey is DEMRDOADJHMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O4/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h2-4H,1H2,(H,12,13).
What are the key properties of 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid?
3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid has a molecular weight of 313.93 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 57066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).