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

C14H17N3O4 — CID 43636508

IUPAC3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H17N3O4/c1-3-6-16-13(18)8-11(14(16)19)15-10-5-4-9(2)12(7-10)17(20)21/h4-5,7,11,15H,3,6,8H2,1-2H3
InChIKeyZEBIGBASAOXBPG-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.85
Rot. Bonds5

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

3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione (PubChem CID 43636508) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
PubChem CID43636508
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H17N3O4/c1-3-6-16-13(18)8-11(14(16)19)15-10-5-4-9(2)12(7-10)17(20)21/h4-5,7,11,15H,3,6,8H2,1-2H3
InChIKeyZEBIGBASAOXBPG-UHFFFAOYSA-N
XLogP1.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)pyrrolidine-2,5-dione
CID 43411357
(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
CID 894359
3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
CID 66196290
3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 43411448
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
CID 107788732
(3S)-1-butyl-3-[4-(dimethylamino)anilino]pyrrolidine-2,5-dione
CID 92537847
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 29201494
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
CID 107797790
3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
CID 62914482
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione (CID 43636508) is 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione?
The InChIKey is ZEBIGBASAOXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-6-16-13(18)8-11(14(16)19)15-10-5-4-9(2)12(7-10)17(20)21/h4-5,7,11,15H,3,6,8H2,1-2H3.
What are the key properties of 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione?
3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 43636508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).