3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione

C16H11N3O4 — CID 6539454

IUPAC3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1
InChIInChI=1S/C16H11N3O4/c20-15-13(10-5-4-8-12(9-10)19(22)23)14(16(21)18-15)17-11-6-2-1-3-7-11/h1-9H,(H2,17,18,20,21)
InChIKeyJZNQVKNWCJMHKJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.07
Rot. Bonds4

About 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione

3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539454) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539454
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1
InChIInChI=1S/C16H11N3O4/c20-15-13(10-5-4-8-12(9-10)19(22)23)14(16(21)18-15)17-11-6-2-1-3-7-11/h1-9H,(H2,17,18,20,21)
InChIKeyJZNQVKNWCJMHKJ-UHFFFAOYSA-N
XLogP2.07
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

4'-Nitrobenzanilide
CID 76930
Benzeneacetamide, N-(3-nitrophenyl)-
CID 531991
4-Nitro-N-(2-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 3570851
4'-Fluoro-3-nitrobenzanilide
CID 765293
2'-Nitrobenzanilide
CID 69769
3-phenyl-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539451
3-(2,3-dihydro-1H-indol-1-yl)-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539518
N-(2-Ethylphenyl)-4-nitrobenzamide
CID 791934
3-[(3-chlorophenyl)amino]-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539460
3-[(3-chlorophenyl)amino]-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539462
3-{[4-(3-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539495
3-{[4-(methylsulfanyl)phenyl]amino}-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539508

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 6539454) is 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1.
What is the InChIKey of 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is JZNQVKNWCJMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15-13(10-5-4-8-12(9-10)19(22)23)14(16(21)18-15)17-11-6-2-1-3-7-11/h1-9H,(H2,17,18,20,21).
What are the key properties of 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 309.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).