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

C11H13NO3 — CID 693363

IUPAC4-(2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyJGLMJUORSRRINV-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.80
Rot. Bonds4

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

4-(2-methylanilino)-4-oxobutanoic acid (PubChem CID 693363) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylanilino)-4-oxobutanoic acid
PubChem CID693363
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyJGLMJUORSRRINV-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 8443
2'-Methylacetoacetanilide
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O-Ethylacetanilide
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1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
4-(2,6-Dimethylanilino)-4-Oxobutanoic Acid
CID 338260
N-(2-methylphenyl)prop-2-enamide
CID 3690178
2-(6-Methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
CID 788302
4-(3-Ethylanilino)-4-oxobutanoic acid
CID 888006
1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911975
Succinamic acid, N-(3,4-dimethylphenyl)-
CID 578337
4-Oxo-4-(p-tolylamino)butanoic acid
CID 675566

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methylanilino)-4-oxobutanoic acid (CID 693363) is 4-(2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methylanilino)-4-oxobutanoic acid is Cc1ccccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methylanilino)-4-oxobutanoic acid?
The InChIKey is JGLMJUORSRRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-methylanilino)-4-oxobutanoic acid?
4-(2-methylanilino)-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 693363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).