5-(4-aminobutanoylamino)-2-bromobenzoic acid

C11H13BrN2O3 — CID 115296408

IUPAC5-(4-aminobutanoylamino)-2-bromobenzoic acid
SMILESNCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c12-9-4-3-7(6-8(9)11(16)17)14-10(15)2-1-5-13/h3-4,6H,1-2,5,13H2,(H,14,15)(H,16,17)
InChIKeyZJPJMFHGYOLDBY-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.82
Rot. Bonds5

About 5-(4-aminobutanoylamino)-2-bromobenzoic acid

5-(4-aminobutanoylamino)-2-bromobenzoic acid (PubChem CID 115296408) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 5-(4-aminobutanoylamino)-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(4-aminobutanoylamino)-2-bromobenzoic acid
PubChem CID115296408
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name5-(4-aminobutanoylamino)-2-bromobenzoic acid
SMILESNCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c12-9-4-3-7(6-8(9)11(16)17)14-10(15)2-1-5-13/h3-4,6H,1-2,5,13H2,(H,14,15)(H,16,17)
InChIKeyZJPJMFHGYOLDBY-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
4-amino-N-(3-bromo-4-chlorophenyl)butanamide;hydrochloride
CID 119322335
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
5-(4-aminobutanoylamino)-2-chlorobenzamide
CID 43707268
5-(4-aminobutanoylamino)-2-fluorobenzamide
CID 43706573

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutanoylamino)-2-bromobenzoic acid?
The IUPAC name of 5-(4-aminobutanoylamino)-2-bromobenzoic acid (CID 115296408) is 5-(4-aminobutanoylamino)-2-bromobenzoic acid.
What is the SMILES notation for 5-(4-aminobutanoylamino)-2-bromobenzoic acid?
The canonical SMILES for 5-(4-aminobutanoylamino)-2-bromobenzoic acid is NCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-(4-aminobutanoylamino)-2-bromobenzoic acid?
The InChIKey is ZJPJMFHGYOLDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-9-4-3-7(6-8(9)11(16)17)14-10(15)2-1-5-13/h3-4,6H,1-2,5,13H2,(H,14,15)(H,16,17).
What are the key properties of 5-(4-aminobutanoylamino)-2-bromobenzoic acid?
5-(4-aminobutanoylamino)-2-bromobenzoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutanoylamino)-2-bromobenzoic acid is sourced from PubChem (CID 115296408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).