5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid

C12H12BrCl2NO3 — CID 114001552

IUPAC5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H12BrCl2NO3/c1-6(5-10(18)19)4-9(17)16-8-3-2-7(13)11(14)12(8)15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyHXNTWKMPHQSLON-UHFFFAOYSA-N
MW369.04 g/mol
LogP4.20
Rot. Bonds5

About 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid

5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 114001552) has the molecular formula C12H12BrCl2NO3 and a molecular weight of 369.04 g/mol. Its IUPAC name is 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID114001552
Molecular FormulaC12H12BrCl2NO3
Molecular Weight369.04 g/mol
Exact Mass366.94
IUPAC Name5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H12BrCl2NO3/c1-6(5-10(18)19)4-9(17)16-8-3-2-7(13)11(14)12(8)15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyHXNTWKMPHQSLON-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
3-amino-N-(4-bromo-2,3-dichlorophenyl)pentanamide
CID 114001852
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
N-(4-bromo-2,3-dichlorophenyl)-2-(methylamino)acetamide
CID 107790226
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
propan-2-yl N-(4-bromo-2,3-dichlorophenyl)carbamate
CID 107788701
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid (CID 114001552) is 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is HXNTWKMPHQSLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO3/c1-6(5-10(18)19)4-9(17)16-8-3-2-7(13)11(14)12(8)15/h2-3,6H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid?
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 369.04 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 114001552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).