2-bromo-5-(pentanoylamino)benzoic acid

C12H14BrNO3 — CID 115295715

IUPAC2-bromo-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-8-5-6-10(13)9(7-8)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyMLLWALQSZFTRNG-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.28
Rot. Bonds5

About 2-bromo-5-(pentanoylamino)benzoic acid

2-bromo-5-(pentanoylamino)benzoic acid (PubChem CID 115295715) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-5-(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(pentanoylamino)benzoic acid
PubChem CID115295715
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-8-5-6-10(13)9(7-8)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyMLLWALQSZFTRNG-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid
CID 115295864
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(pentanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(pentanoylamino)benzoic acid (CID 115295715) is 2-bromo-5-(pentanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(pentanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(pentanoylamino)benzoic acid is CCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(pentanoylamino)benzoic acid?
The InChIKey is MLLWALQSZFTRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-3-4-11(15)14-8-5-6-10(13)9(7-8)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-(pentanoylamino)benzoic acid?
2-bromo-5-(pentanoylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(pentanoylamino)benzoic acid is sourced from PubChem (CID 115295715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).