4-(4-chloro-2-methylanilino)-4-oxobutanoic acid

C11H12ClNO3 — CID 731480

IUPAC4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyCNNZRPLACXFIHZ-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.45
Rot. Bonds4

About 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid

4-(4-chloro-2-methylanilino)-4-oxobutanoic acid (PubChem CID 731480) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
PubChem CID731480
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyCNNZRPLACXFIHZ-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746604
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
N-(4-chloro-2-methylphenyl)-3-(diethylamino)propanamide;hydrochloride
CID 3066358
N-(4-chloro-2-methylphenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6110651
4-chloro-N-(4-chloro-2-methylphenyl)-3-oxobutanamide
CID 86085592
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 54868212
N-(4-chloro-2-methylphenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035866
2-(4-chloroanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 26506560
N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032034

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid (CID 731480) is 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid is Cc1cc(Cl)ccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is CNNZRPLACXFIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid?
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 731480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).