(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione

C18H17N3O4 — CID 7928088

IUPAC(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](Nc3cccc([N+](=O)[O-])c3)C2=O)c(C)c1
InChIInChI=1S/C18H17N3O4/c1-11-6-7-16(12(2)8-11)20-17(22)10-15(18(20)23)19-13-4-3-5-14(9-13)21(24)25/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1
InChIKeyUNAUJSGYDWEZHE-HNNXBMFYSA-N
MW339.35 g/mol
LogP2.96
Rot. Bonds4

About (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione

(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione (PubChem CID 7928088) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione
PubChem CID7928088
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](Nc3cccc([N+](=O)[O-])c3)C2=O)c(C)c1
InChIInChI=1S/C18H17N3O4/c1-11-6-7-16(12(2)8-11)20-17(22)10-15(18(20)23)19-13-4-3-5-14(9-13)21(24)25/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1
InChIKeyUNAUJSGYDWEZHE-HNNXBMFYSA-N
XLogP2.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.96
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

3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 4825803
(3S)-1-(2,5-dimethylphenyl)-3-(3-fluoroanilino)pyrrolidine-2,5-dione
CID 51859976
(3R)-1-(2,4-dimethylphenyl)-3-(1H-indol-6-ylamino)pyrrolidine-2,5-dione
CID 124560433
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 3401252
(3R)-1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2397103
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 43844445
(3R)-1-(2-ethylphenyl)-3-(3-methylanilino)pyrrolidine-2,5-dione
CID 98188051
1-(2,4-dimethylphenyl)-3-[4-(2-methoxyanilino)anilino]pyrrolidine-2,5-dione
CID 5174295
1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
CID 19163771
(3R)-1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)pyrrolidine-2,5-dione
CID 1332766
1-(3-chlorophenyl)-3-(2-methyl-5-nitroanilino)pyrrolidine-2,5-dione
CID 4023725
3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163694

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione (CID 7928088) is (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](Nc3cccc([N+](=O)[O-])c3)C2=O)c(C)c1.
What is the InChIKey of (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione?
The InChIKey is UNAUJSGYDWEZHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-6-7-16(12(2)8-11)20-17(22)10-15(18(20)23)19-13-4-3-5-14(9-13)21(24)25/h3-9,15,19H,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione has a molecular weight of 339.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethylphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 7928088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).