2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid

C13H13BrO3 — CID 77284529

IUPAC2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H13BrO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17)
InChIKeyIRTFKVKJKNMCSU-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid

2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid (PubChem CID 77284529) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
PubChem CID77284529
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H13BrO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17)
InChIKeyIRTFKVKJKNMCSU-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 67124504
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
4-benzoyl-3-phenylcyclohexan-1-one
CID 14273389
(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one
CID 72546733
6-(4-bromophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 4994274
2-(2-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 77185254
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
2-(4-bromophenyl)-1-cyclopropyl-6-oxopiperidine-3-carboxylic acid
CID 63379117
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid (CID 77284529) is 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid is O=C1CCC(C(=O)O)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is IRTFKVKJKNMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid?
2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 77284529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).