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

C18H17N3O4 — CID 19163771

IUPAC1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
SMILESCCc1ccccc1N1C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H17N3O4/c1-2-12-5-3-4-6-16(12)20-17(22)11-15(18(20)23)19-13-7-9-14(10-8-13)21(24)25/h3-10,15,19H,2,11H2,1H3
InChIKeyUTUZAWQTSKRFNQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.90
Rot. Bonds5

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

1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione (PubChem CID 19163771) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
PubChem CID19163771
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
SMILESCCc1ccccc1N1C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H17N3O4/c1-2-12-5-3-4-6-16(12)20-17(22)11-15(18(20)23)19-13-7-9-14(10-8-13)21(24)25/h3-10,15,19H,2,11H2,1H3
InChIKeyUTUZAWQTSKRFNQ-UHFFFAOYSA-N
XLogP2.90
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione (CID 19163771) is 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione is CCc1ccccc1N1C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione?
The InChIKey is UTUZAWQTSKRFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-12-5-3-4-6-16(12)20-17(22)11-15(18(20)23)19-13-7-9-14(10-8-13)21(24)25/h3-10,15,19H,2,11H2,1H3.
What are the key properties of 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione?
1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione has a molecular weight of 339.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 19163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).