3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione

C17H15N3O5 — CID 2972083

IUPAC3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C17H15N3O5/c1-25-14-7-5-11(6-8-14)18-15-10-16(21)19(17(15)22)12-3-2-4-13(9-12)20(23)24/h2-9,15,18H,10H2,1H3
InChIKeyLMCFSCLXZHFKSH-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.35
Rot. Bonds5

About 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione

3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 2972083) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID2972083
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C17H15N3O5/c1-25-14-7-5-11(6-8-14)18-15-10-16(21)19(17(15)22)12-3-2-4-13(9-12)20(23)24/h2-9,15,18H,10H2,1H3
InChIKeyLMCFSCLXZHFKSH-UHFFFAOYSA-N
XLogP2.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(1-piperidinyl)-
CID 2732613
3-((4-Methoxyphenyl)amino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 2976014
N-cyclohexyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3153910
3-(4-Methoxyanilino)pyrrolidine-2,5-dione
CID 613210
3-[(4-Methoxyphenyl)amino]-1-methylpyrrolidine-2,5-dione
CID 616408
3-[4-(4-Methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 660277
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 1340159
3-(4-{4-Nitrophenyl}-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
CID 2853519
3-[(4-Fluorobenzyl)amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2877755
N-(2-methoxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 2901726
2-[[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]amino]acetonitrile
CID 2866408
[1-(4-Methoxy-phenyl)-2,5-dioxo-pyrrolidin-3-ylamino]-acetonitrile
CID 2866923

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione (CID 2972083) is 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione is COc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is LMCFSCLXZHFKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-14-7-5-11(6-8-14)18-15-10-16(21)19(17(15)22)12-3-2-4-13(9-12)20(23)24/h2-9,15,18H,10H2,1H3.
What are the key properties of 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 341.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2972083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).