(E)-4-(3-carbamoylanilino)but-2-enoic acid

C11H12N2O3 — CID 107808981

IUPAC(E)-4-(3-carbamoylanilino)but-2-enoic acid
SMILESNC(=O)c1cccc(NC/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-11(16)8-3-1-4-9(7-8)13-6-2-5-10(14)15/h1-5,7,13H,6H2,(H2,12,16)(H,14,15)/b5-2+
InChIKeyURSZNXXDNBZHRZ-GORDUTHDSA-N
MW220.23 g/mol
LogP0.84
Rot. Bonds5

About (E)-4-(3-carbamoylanilino)but-2-enoic acid

(E)-4-(3-carbamoylanilino)but-2-enoic acid (PubChem CID 107808981) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-4-(3-carbamoylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-carbamoylanilino)but-2-enoic acid
PubChem CID107808981
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-4-(3-carbamoylanilino)but-2-enoic acid
SMILESNC(=O)c1cccc(NC/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-11(16)8-3-1-4-9(7-8)13-6-2-5-10(14)15/h1-5,7,13H,6H2,(H2,12,16)(H,14,15)/b5-2+
InChIKeyURSZNXXDNBZHRZ-GORDUTHDSA-N
XLogP0.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.84
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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Related Compounds

3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid
CID 174185311
3-[(3-amino-3-oxopropyl)amino]benzamide
CID 107811145
3-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide
CID 54842423
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
3-[[2-(carbamoylamino)-2-oxoethyl]amino]benzamide
CID 113218880
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-hydrazinylbenzamide;hydrochloride
CID 90487444
3-(methylamino)benzamide
CID 18727714
3-(pyridin-4-ylmethylamino)benzamide
CID 28650520
3-[(4-iodophenyl)methylamino]benzamide
CID 107811157
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
ethane;3-(methylamino)benzamide
CID 142071023

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-carbamoylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-carbamoylanilino)but-2-enoic acid (CID 107808981) is (E)-4-(3-carbamoylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-carbamoylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-carbamoylanilino)but-2-enoic acid is NC(=O)c1cccc(NC/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(3-carbamoylanilino)but-2-enoic acid?
The InChIKey is URSZNXXDNBZHRZ-GORDUTHDSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-11(16)8-3-1-4-9(7-8)13-6-2-5-10(14)15/h1-5,7,13H,6H2,(H2,12,16)(H,14,15)/b5-2+.
What are the key properties of (E)-4-(3-carbamoylanilino)but-2-enoic acid?
(E)-4-(3-carbamoylanilino)but-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-carbamoylanilino)but-2-enoic acid is sourced from PubChem (CID 107808981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).