3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid

C11H12ClNO3 — CID 10681593

IUPAC3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-11(2,10(15)16)9(14)13-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyVPMXMKOWQMCQGJ-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.39
Rot. Bonds3

About 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 10681593) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID10681593
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-11(2,10(15)16)9(14)13-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyVPMXMKOWQMCQGJ-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
N-butan-2-yl-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108958264
N-(4-chlorophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108969011
N-(4-chlorophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968199
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
N-[(4-chlorophenyl)methyl]-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108962820
N-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960941
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 10681593) is 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is VPMXMKOWQMCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-11(2,10(15)16)9(14)13-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 10681593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).