(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid

C7H10Br2O2 — CID 7451908

IUPAC(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](Br)[C@H](Br)C1
InChIInChI=1S/C7H10Br2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H2,(H,10,11)/t4-,5+,6+/m0/s1
InChIKeyLVAHWKWNSWDMDL-KVQBGUIXSA-N
MW285.96 g/mol
LogP2.40
Rot. Bonds1

About (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid

(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid (PubChem CID 7451908) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid
PubChem CID7451908
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Name(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](Br)[C@H](Br)C1
InChIInChI=1S/C7H10Br2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H2,(H,10,11)/t4-,5+,6+/m0/s1
InChIKeyLVAHWKWNSWDMDL-KVQBGUIXSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.96
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid (CID 7451908) is (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](Br)[C@H](Br)C1.
What is the InChIKey of (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid?
The InChIKey is LVAHWKWNSWDMDL-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H10Br2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H2,(H,10,11)/t4-,5+,6+/m0/s1.
What are the key properties of (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid?
(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid has a molecular weight of 285.96 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid is sourced from PubChem (CID 7451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).