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

C14H15N3O5 — CID 16647955

IUPAC1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15N3O5/c1-9-3-4-10(7-12(9)17(20)21)15-11-8-13(18)16(14(11)19)5-6-22-2/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyOTNCPJLABHSWJF-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.21
Rot. Bonds6

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

1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione (PubChem CID 16647955) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
PubChem CID16647955
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15N3O5/c1-9-3-4-10(7-12(9)17(20)21)15-11-8-13(18)16(14(11)19)5-6-22-2/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyOTNCPJLABHSWJF-UHFFFAOYSA-N
XLogP1.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.21
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

1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
CID 16647853
1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione
CID 16647996
3-(2,4-dimethylanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 16647944
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
2-(2-methoxyethoxy)-N-(4-methyl-3-nitrophenyl)benzamide
CID 60567354

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione (CID 16647955) is 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione is COCCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The InChIKey is OTNCPJLABHSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-9-3-4-10(7-12(9)17(20)21)15-11-8-13(18)16(14(11)19)5-6-22-2/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione has a molecular weight of 305.29 g/mol, XLogP of 1.21, 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-methyl-3-nitroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 16647955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).