5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid

C12H14BrNO3 — CID 2732330

IUPAC5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKYHQKPJHAUNXTJ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.89
Rot. Bonds5

About 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid

5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 2732330) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid
PubChem CID2732330
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKYHQKPJHAUNXTJ-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(4-bromoanilino)-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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid (CID 2732330) is 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is KYHQKPJHAUNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid?
5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2732330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).