3-(2-bromobutanoylamino)benzoic acid

C11H12BrNO3 — CID 62854835

IUPAC3-(2-bromobutanoylamino)benzoic acid
SMILESCCC(Br)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO3/c1-2-9(12)10(14)13-8-5-3-4-7(6-8)11(15)16/h3-6,9H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKPMZYDGYQPSXIH-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-bromobutanoylamino)benzoic acid

3-(2-bromobutanoylamino)benzoic acid (PubChem CID 62854835) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-(2-bromobutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(2-bromobutanoylamino)benzoic acid
PubChem CID62854835
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-(2-bromobutanoylamino)benzoic acid
SMILESCCC(Br)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO3/c1-2-9(12)10(14)13-8-5-3-4-7(6-8)11(15)16/h3-6,9H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKPMZYDGYQPSXIH-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
2-bromo-N-(3-methoxyphenyl)butanamide
CID 50742538
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
CID 43171891
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
2-bromo-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 62856650
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromobutanoylamino)benzoic acid?
The IUPAC name of 3-(2-bromobutanoylamino)benzoic acid (CID 62854835) is 3-(2-bromobutanoylamino)benzoic acid.
What is the SMILES notation for 3-(2-bromobutanoylamino)benzoic acid?
The canonical SMILES for 3-(2-bromobutanoylamino)benzoic acid is CCC(Br)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-bromobutanoylamino)benzoic acid?
The InChIKey is KPMZYDGYQPSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-9(12)10(14)13-8-5-3-4-7(6-8)11(15)16/h3-6,9H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-bromobutanoylamino)benzoic acid?
3-(2-bromobutanoylamino)benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromobutanoylamino)benzoic acid is sourced from PubChem (CID 62854835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).