(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid

C7H9BrO2 — CID 124673169

IUPAC(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H](Br)CC1
InChIInChI=1S/C7H9BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyJQSWAQPQCWROFK-WDSKDSINSA-N
MW205.05 g/mol
LogP1.80
Rot. Bonds1

About (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid

(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid (PubChem CID 124673169) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid
PubChem CID124673169
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H](Br)CC1
InChIInChI=1S/C7H9BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyJQSWAQPQCWROFK-WDSKDSINSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid (CID 124673169) is (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid is O=C(O)[C@H]1C=C[C@H](Br)CC1.
What is the InChIKey of (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid?
The InChIKey is JQSWAQPQCWROFK-WDSKDSINSA-N. The full InChI is InChI=1S/C7H9BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid?
(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid has a molecular weight of 205.05 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 124673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).