cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid

C7H9BrO3 — CID 129384541

IUPACcis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](Br)C1=O
InChIInChI=1S/C7H9BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h4-5H,1-3H2,(H,10,11)/t4-,5+/m0/s1
InChIKeyAUQWJFMEDWJXNT-CRCLSJGQSA-N
MW221.05 g/mol
LogP1.20
Rot. Bonds1

About cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid

cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid (PubChem CID 129384541) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
PubChem CID129384541
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Namecis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](Br)C1=O
InChIInChI=1S/C7H9BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h4-5H,1-3H2,(H,10,11)/t4-,5+/m0/s1
InChIKeyAUQWJFMEDWJXNT-CRCLSJGQSA-N
XLogP1.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide
CID 7335685
trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
CID 23235246
3,5-dibromo-2,4-dioxocyclohexane-1-carboxylic acid
CID 57066920
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
2-oxocyclodecane-1-carboxylic acid
CID 123244832
2-oxothiane-3-carboxylic acid
CID 135172301
(1Z)-cyclooctene-1,2,3-tricarboxylic acid
CID 121331499
(1R)-2-iminocyclohexane-1-carboxylic acid
CID 86316627
2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid
CID 19067542
2-methylidenecyclohexane-1-carboxylic acid
CID 14111060
(1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
CID 826294

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid (CID 129384541) is cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](Br)C1=O.
What is the InChIKey of cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is AUQWJFMEDWJXNT-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H9BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h4-5H,1-3H2,(H,10,11)/t4-,5+/m0/s1.
What are the key properties of cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 221.05 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 129384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).