3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H15N3O6 — CID 168557055

IUPAC3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C19H15N3O6/c23-9-8-21-17(24)11-16(19(21)26)20-15-7-6-13(22(27)28)10-14(15)18(25)12-4-2-1-3-5-12/h1-7,10-11,20,23H,8-9H2
InChIKeyHQPZWBINCBQLLU-UHFFFAOYSA-N
MW381.34 g/mol
LogP1.48
Rot. Bonds7

About 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557055) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557055
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C19H15N3O6/c23-9-8-21-17(24)11-16(19(21)26)20-15-7-6-13(22(27)28)10-14(15)18(25)12-4-2-1-3-5-12/h1-7,10-11,20,23H,8-9H2
InChIKeyHQPZWBINCBQLLU-UHFFFAOYSA-N
XLogP1.48
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647887
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556791
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557055) is 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is HQPZWBINCBQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c23-9-8-21-17(24)11-16(19(21)26)20-15-7-6-13(22(27)28)10-14(15)18(25)12-4-2-1-3-5-12/h1-7,10-11,20,23H,8-9H2.
What are the key properties of 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 381.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).