3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid

C12H12N2O4 — CID 114898981

IUPAC3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(16)17)11(15)14-9-4-3-8(6-13)5-10(9)18-2/h3-5,7H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOLZRZKLTPLUYLW-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.23
Rot. Bonds4

About 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid

3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114898981) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114898981
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(16)17)11(15)14-9-4-3-8(6-13)5-10(9)18-2/h3-5,7H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOLZRZKLTPLUYLW-UHFFFAOYSA-N
XLogP1.23
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
2-[(4-cyano-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 104847953
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 104849714
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid (CID 114898981) is 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid is COc1cc(C#N)ccc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is OLZRZKLTPLUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(12(16)17)11(15)14-9-4-3-8(6-13)5-10(9)18-2/h3-5,7H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).