3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C19H16N2O5 — CID 2889439

IUPAC3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-11-3-7-14(8-4-11)20-17(16(12(2)22)18(23)19(20)24)13-5-9-15(10-6-13)21(25)26/h3-10,17,23H,1-2H3
InChIKeyFGNVVWUAUZLCLH-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.39
Rot. Bonds4

About 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 2889439) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID2889439
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-11-3-7-14(8-4-11)20-17(16(12(2)22)18(23)19(20)24)13-5-9-15(10-6-13)21(25)26/h3-10,17,23H,1-2H3
InChIKeyFGNVVWUAUZLCLH-UHFFFAOYSA-N
XLogP3.39
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 2889439) is 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is FGNVVWUAUZLCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-3-7-14(8-4-11)20-17(16(12(2)22)18(23)19(20)24)13-5-9-15(10-6-13)21(25)26/h3-10,17,23H,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 352.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2889439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).