4-anilino-2-carbamoyl-4-oxobut-2-enoic acid

C11H10N2O4 — CID 54534068

IUPAC4-anilino-2-carbamoyl-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-10(15)8(11(16)17)6-9(14)13-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyYYNVUDDOUCRTQC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.12
Rot. Bonds4

About 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid

4-anilino-2-carbamoyl-4-oxobut-2-enoic acid (PubChem CID 54534068) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-anilino-2-carbamoyl-4-oxobut-2-enoic acid
PubChem CID54534068
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name4-anilino-2-carbamoyl-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-10(15)8(11(16)17)6-9(14)13-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyYYNVUDDOUCRTQC-UHFFFAOYSA-N
XLogP0.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid (CID 54534068) is 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid is NC(=O)C(=CC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid?
The InChIKey is YYNVUDDOUCRTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-10(15)8(11(16)17)6-9(14)13-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,13,14)(H,16,17).
What are the key properties of 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid?
4-anilino-2-carbamoyl-4-oxobut-2-enoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-carbamoyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).