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

C13H16ClNO3 — CID 2732371

IUPAC5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTYHJLZKNFRLYSB-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.17
Rot. Bonds5

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

5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2732371) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2732371
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTYHJLZKNFRLYSB-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-3,3-dimethylpentanamide
CID 18712252
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60708253
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114049207
5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 51088112
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 56816642
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156582

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2732371) is 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is TYHJLZKNFRLYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2732371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).