5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid

C13H16BrNO3 — CID 115163850

IUPAC5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(Br)cc1N(C)C(=O)CCCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-6-7-10(14)8-11(9)15(2)12(16)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHPUHORJKQJYJMA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.98
Rot. Bonds5

About 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid

5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid (PubChem CID 115163850) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
PubChem CID115163850
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(Br)cc1N(C)C(=O)CCCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-6-7-10(14)8-11(9)15(2)12(16)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyHPUHORJKQJYJMA-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138927
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
N-(5-bromo-2-methylphenyl)-2-cyano-N-methylacetamide
CID 115173041
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
1-(5-bromo-2-methylphenyl)-1-methylurea
CID 115168285
N-(5-bromo-2-methylphenyl)-N-methyl-2-oxopropanamide
CID 115175535
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
1-(5-bromo-2-methylphenyl)-1,3-dimethylurea
CID 115169063
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
N-(2,5-dimethylphenyl)-N-methyl-4-phenylbutanamide
CID 60538754
N-(5-bromo-2-methylphenyl)-N-methyl-2-pyrrolidin-2-ylacetamide
CID 115160149
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid (CID 115163850) is 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid is Cc1ccc(Br)cc1N(C)C(=O)CCCC(=O)O.
What is the InChIKey of 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is HPUHORJKQJYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-6-7-10(14)8-11(9)15(2)12(16)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid?
5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 115163850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).