5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid

C13H16BrNO3 — CID 82036907

IUPAC5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
SMILESCc1cc(Br)c(NC(=O)CCCC(=O)O)cc1C
InChIInChI=1S/C13H16BrNO3/c1-8-6-10(14)11(7-9(8)2)15-12(16)4-3-5-13(17)18/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRNZIABRFAFAJG-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.26
Rot. Bonds5

About 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid

5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid (PubChem CID 82036907) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
PubChem CID82036907
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
SMILESCc1cc(Br)c(NC(=O)CCCC(=O)O)cc1C
InChIInChI=1S/C13H16BrNO3/c1-8-6-10(14)11(7-9(8)2)15-12(16)4-3-5-13(17)18/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRNZIABRFAFAJG-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
5-(2-bromo-5-fluoroanilino)-5-oxopentanoic acid
CID 104573927
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
CID 103584588
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide
CID 104814385
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid (CID 82036907) is 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid is Cc1cc(Br)c(NC(=O)CCCC(=O)O)cc1C.
What is the InChIKey of 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is DRNZIABRFAFAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-6-10(14)11(7-9(8)2)15-12(16)4-3-5-13(17)18/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid?
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 82036907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).