3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione

C16H13N3O4 — CID 19163761

IUPAC3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H13N3O4/c20-15-10-14(16(21)18(15)12-4-2-1-3-5-12)17-11-6-8-13(9-7-11)19(22)23/h1-9,14,17H,10H2
InChIKeyVFVFEHCUOCLMCK-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.34
Rot. Bonds4

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

3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione (PubChem CID 19163761) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
PubChem CID19163761
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H13N3O4/c20-15-10-14(16(21)18(15)12-4-2-1-3-5-12)17-11-6-8-13(9-7-11)19(22)23/h1-9,14,17H,10H2
InChIKeyVFVFEHCUOCLMCK-UHFFFAOYSA-N
XLogP2.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.34
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

5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861033
1-(2-ethylphenyl)-3-(4-nitroanilino)pyrrolidine-2,5-dione
CID 19163771
3-(4-iodoanilino)-1-phenylpyrrolidine-2,5-dione
CID 2859195
3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 2872674
(3S)-3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 695428
3-(3-fluoroanilino)-1-phenylpyrrolidine-2,5-dione
CID 43410376
1-phenyl-3-(2-phenylhydrazinyl)pyrrolidine-2,5-dione
CID 3731496
3-(1H-indol-6-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 19057923
1-(3-chlorophenyl)-3-(2-methyl-5-nitroanilino)pyrrolidine-2,5-dione
CID 4023725
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
1-(4-nitrophenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pyrrolidine-2,5-dione
CID 134262870
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione (CID 19163761) is 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione is O=C1CC(Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is VFVFEHCUOCLMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-15-10-14(16(21)18(15)12-4-2-1-3-5-12)17-11-6-8-13(9-7-11)19(22)23/h1-9,14,17H,10H2.
What are the key properties of 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione?
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 311.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 19163761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).