5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid

C12H13BrClNO3 — CID 107997905

IUPAC5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClNO3/c13-9-7-8(4-5-10(9)14)12(18)15-6-2-1-3-11(16)17/h4-5,7H,1-3,6H2,(H,15,18)(H,16,17)
InChIKeyPBRSVKDRGGZVFL-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.09
Rot. Bonds6

About 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid

5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid (PubChem CID 107997905) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
PubChem CID107997905
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClNO3/c13-9-7-8(4-5-10(9)14)12(18)15-6-2-1-3-11(16)17/h4-5,7H,1-3,6H2,(H,15,18)(H,16,17)
InChIKeyPBRSVKDRGGZVFL-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
CID 114025855
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015
5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid (CID 107997905) is 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid?
The InChIKey is PBRSVKDRGGZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c13-9-7-8(4-5-10(9)14)12(18)15-6-2-1-3-11(16)17/h4-5,7H,1-3,6H2,(H,15,18)(H,16,17).
What are the key properties of 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid?
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107997905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).