5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid

C13H15Cl2NO3 — CID 2732480

IUPAC5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUPGCIGIEIDTQKD-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.82
Rot. Bonds5

About 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2732480) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2732480
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUPGCIGIEIDTQKD-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(3,4-dichloroanilino)-3,3-dimethyl-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-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2732480) is 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UPGCIGIEIDTQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-8-3-4-9(14)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2732480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).