4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid

C13H15NO3 — CID 14449100

IUPAC4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H15NO3/c1-8-5-4-6-9(2)12(8)14-11(15)7-10(3)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUYOOBZXJXDQITH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.27
Rot. Bonds4

About 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid

4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 14449100) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID14449100
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H15NO3/c1-8-5-4-6-9(2)12(8)14-11(15)7-10(3)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUYOOBZXJXDQITH-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)but-3-enamide
CID 90820575
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952911
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
2-ditert-butylphosphanyl-N-(2,6-dimethylphenyl)acetamide
CID 23405277
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
sodium N-(2,6-dimethylphenyl)-2-methoxyacetamide
CID 19042259
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid (CID 14449100) is 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1c(C)cccc1C)C(=O)O.
What is the InChIKey of 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is UYOOBZXJXDQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-5-4-6-9(2)12(8)14-11(15)7-10(3)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid?
4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 14449100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).