(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid

C11H10N2O4 — CID 717728

IUPAC(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid
SMILESNC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10N2O4/c12-11(17)7-3-1-2-4-8(7)13-9(14)5-6-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b6-5+
InChIKeyNTPWWHIACBVFJR-AATRIKPKSA-N
MW234.21 g/mol
LogP0.36
Rot. Bonds4

About (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid

(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid (PubChem CID 717728) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid
PubChem CID717728
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid
SMILESNC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10N2O4/c12-11(17)7-3-1-2-4-8(7)13-9(14)5-6-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b6-5+
InChIKeyNTPWWHIACBVFJR-AATRIKPKSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid (CID 717728) is (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid is NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid?
The InChIKey is NTPWWHIACBVFJR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-11(17)7-3-1-2-4-8(7)13-9(14)5-6-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b6-5+.
What are the key properties of (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-carbamoylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 717728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).