(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid

C13H12Br2O3 — CID 69268161

IUPAC(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@H](c2ccccc2Br)C[C@H]1Br
InChIInChI=1S/C13H12Br2O3/c14-10-4-2-1-3-7(10)8-5-11(15)12(16)6-9(8)13(17)18/h1-4,8-9,11H,5-6H2,(H,17,18)/t8-,9+,11+/m0/s1
InChIKeyVYBUBZKLLSGMIM-IQJOONFLSA-N
MW376.04 g/mol
LogP3.36
Rot. Bonds2

About (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid

(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid (PubChem CID 69268161) has the molecular formula C13H12Br2O3 and a molecular weight of 376.04 g/mol. Its IUPAC name is (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid
PubChem CID69268161
Molecular FormulaC13H12Br2O3
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@H](c2ccccc2Br)C[C@H]1Br
InChIInChI=1S/C13H12Br2O3/c14-10-4-2-1-3-7(10)8-5-11(15)12(16)6-9(8)13(17)18/h1-4,8-9,11H,5-6H2,(H,17,18)/t8-,9+,11+/m0/s1
InChIKeyVYBUBZKLLSGMIM-IQJOONFLSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid (CID 69268161) is (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid is O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2Br)C[C@H]1Br.
What is the InChIKey of (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is VYBUBZKLLSGMIM-IQJOONFLSA-N. The full InChI is InChI=1S/C13H12Br2O3/c14-10-4-2-1-3-7(10)8-5-11(15)12(16)6-9(8)13(17)18/h1-4,8-9,11H,5-6H2,(H,17,18)/t8-,9+,11+/m0/s1.
What are the key properties of (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid?
(1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 376.04 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-bromo-2-(2-bromophenyl)-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 69268161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).