4-(5-chloro-2-methylanilino)-4-oxobutanoic acid

C11H12ClNO3 — CID 693078

IUPAC4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMAEBYLOMZZIEBH-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.45
Rot. Bonds4

About 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid

4-(5-chloro-2-methylanilino)-4-oxobutanoic acid (PubChem CID 693078) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
PubChem CID693078
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMAEBYLOMZZIEBH-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

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Related Compounds

2-(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
CID 921795
N-(2,5-Dichlorophenyl)succinamic acid
CID 213146
4-(2,6-Dimethylanilino)-4-Oxobutanoic Acid
CID 338260
N-(5-Chloro-2-methylphenyl)acetamide
CID 80000
N-(3-chloro-2-methylphenyl)acetamide
CID 81969
4-(3-Ethylanilino)-4-oxobutanoic acid
CID 888006
6-[(2,5-Dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2930332
6-[(3-Chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 3246802
4'-Chlorosuccinanilic acid
CID 223382
4-Oxo-4-(p-tolylamino)butanoic acid
CID 675566
N-(O-Tolyl)succinamic acid
CID 693363
4-[(3-Chlorophenyl)amino]-4-oxobutanoic acid
CID 749489

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid (CID 693078) is 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid is Cc1ccc(Cl)cc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is MAEBYLOMZZIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7-2-3-8(12)6-9(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-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
4-(5-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-(5-chloro-2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 693078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).