1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione

C13H13N3O5 — CID 16647996

IUPAC1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-21-7-6-15-12(17)8-11(13(15)18)14-9-2-4-10(5-3-9)16(19)20/h2-5,8,14H,6-7H2,1H3
InChIKeyKQYVUGPVCMFYAY-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.91
Rot. Bonds6

About 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione

1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione (PubChem CID 16647996) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione
PubChem CID16647996
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-21-7-6-15-12(17)8-11(13(15)18)14-9-2-4-10(5-3-9)16(19)20/h2-5,8,14H,6-7H2,1H3
InChIKeyKQYVUGPVCMFYAY-UHFFFAOYSA-N
XLogP0.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 16647947
3-(2,4-dimethylanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 16647944
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-(2,5-dimethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 16647932
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
CID 16647853
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione (CID 16647996) is 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione is COCCN1C(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione?
The InChIKey is KQYVUGPVCMFYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-21-7-6-15-12(17)8-11(13(15)18)14-9-2-4-10(5-3-9)16(19)20/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione?
1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione has a molecular weight of 291.26 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 16647996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).