ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate

C14H14N2O4 — CID 16647728

IUPACethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)9-4-6-10(7-5-9)15-11-8-12(17)16(2)13(11)18/h4-8,15H,3H2,1-2H3
InChIKeyWLICJFAFOGSZQJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.16
Rot. Bonds4

About ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate

ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate (PubChem CID 16647728) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
PubChem CID16647728
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)9-4-6-10(7-5-9)15-11-8-12(17)16(2)13(11)18/h4-8,15H,3H2,1-2H3
InChIKeyWLICJFAFOGSZQJ-UHFFFAOYSA-N
XLogP1.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
ethyl 4-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]benzoate
CID 58729035
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
CID 155490441
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168558608
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate (CID 16647728) is ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate is CCOC(=O)c1ccc(NC2=CC(=O)N(C)C2=O)cc1.
What is the InChIKey of ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate?
The InChIKey is WLICJFAFOGSZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(19)9-4-6-10(7-5-9)15-11-8-12(17)16(2)13(11)18/h4-8,15H,3H2,1-2H3.
What are the key properties of ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate?
ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate is sourced from PubChem (CID 16647728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).