3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid

C14H16BrNO4 — CID 107729349

IUPAC3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1O
InChIInChI=1S/C14H16BrNO4/c15-9-4-5-12(17)11(7-9)13(18)16-10-3-1-2-8(6-10)14(19)20/h4-5,7-8,10,17H,1-3,6H2,(H,16,18)(H,19,20)
InChIKeyOMMQLBDHHPJUHZ-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.53
Rot. Bonds3

About 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid

3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 107729349) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID107729349
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1O
InChIInChI=1S/C14H16BrNO4/c15-9-4-5-12(17)11(7-9)13(18)16-10-3-1-2-8(6-10)14(19)20/h4-5,7-8,10,17H,1-3,6H2,(H,16,18)(H,19,20)
InChIKeyOMMQLBDHHPJUHZ-UHFFFAOYSA-N
XLogP2.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013540
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103932797
5-bromo-N-(3,3-dimethylcyclohexyl)-2-hydroxybenzamide
CID 107729810
3-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043634
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
5-bromo-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927973
5-bromo-N-(2-carbamothioylcyclopentyl)-2-hydroxybenzamide
CID 107729610
N-[(1S,3S)-3-(cyclopropylcarbamoyl)cyclohexyl]-5-fluoro-2-hydroxybenzamide
CID 96562007
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808546

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid (CID 107729349) is 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OMMQLBDHHPJUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-9-4-5-12(17)11(7-9)13(18)16-10-3-1-2-8(6-10)14(19)20/h4-5,7-8,10,17H,1-3,6H2,(H,16,18)(H,19,20).
What are the key properties of 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107729349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).