2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid

C16H20BrNO3 — CID 115295764

IUPAC2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCCCC1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C16H20BrNO3/c17-14-8-7-12(10-13(14)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21)
InChIKeySJAOTPVCHAMXJE-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.45
Rot. Bonds5

About 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid

2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid (PubChem CID 115295764) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
PubChem CID115295764
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCCCC1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C16H20BrNO3/c17-14-8-7-12(10-13(14)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21)
InChIKeySJAOTPVCHAMXJE-UHFFFAOYSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-4-bromophenyl)-3-cyclohexylpropanamide
CID 79767583
2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 115295879
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride
CID 10781094
N-(4-bromo-2,3-dimethylphenyl)-3-cyclohexylpropanamide
CID 957346
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
3-cyclohexyl-N-(4-sulfanylphenyl)propanamide
CID 27125888
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
2-fluoro-5-(3-piperidin-4-ylpropanoylamino)benzoic acid
CID 62210193
2-fluoro-4-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 107795108

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid (CID 115295764) is 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid is O=C(CCC1CCCCC1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid?
The InChIKey is SJAOTPVCHAMXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-8-7-12(10-13(14)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid?
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid has a molecular weight of 354.24 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid is sourced from PubChem (CID 115295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).