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

C14H14N2O5 — CID 168555977

IUPACmethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11-8-12(18)16(6-7-17)13(11)19/h2-5,8,15,17H,6-7H2,1H3
InChIKeyAHFIOOAWMJGMSO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.13
Rot. Bonds5

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

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168555977) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168555977
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11-8-12(18)16(6-7-17)13(11)19/h2-5,8,15,17H,6-7H2,1H3
InChIKeyAHFIOOAWMJGMSO-UHFFFAOYSA-N
XLogP0.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168556542
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557524
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168558608
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
CID 168559044
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168555977) is methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is COC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1.
What is the InChIKey of methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is AHFIOOAWMJGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11-8-12(18)16(6-7-17)13(11)19/h2-5,8,15,17H,6-7H2,1H3.
What are the key properties of methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 290.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168555977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).