5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid

C12H13BrClNO3 — CID 81264315

IUPAC5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-7(5-12(17)18)4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyPVAGENOUZLGNOR-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.54
Rot. Bonds5

About 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid

5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 81264315) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID81264315
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3/c1-7(5-12(17)18)4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyPVAGENOUZLGNOR-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
6-amino-N-(2-bromo-5-chlorophenyl)-4-methylhexanamide
CID 81271124
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
N-(2-bromo-5-chlorophenyl)-2-methylbutanamide
CID 81271698
N-(2-bromo-5-chlorophenyl)-3-chloropropanamide
CID 81263666
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583
2-[(2-bromo-5-chlorophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 81279694
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220
2-amino-N-(2-bromo-5-chlorophenyl)propanamide
CID 81270376

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid (CID 81264315) is 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1Br.
What is the InChIKey of 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is PVAGENOUZLGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-7(5-12(17)18)4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid?
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 81264315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).