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

C18H13BrN2O5 — CID 2868824

IUPAC3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13BrN2O5/c1-10(22)15-16(13-4-2-3-5-14(13)21(25)26)20(18(24)17(15)23)12-8-6-11(19)7-9-12/h2-9,16,23H,1H3
InChIKeyTYLKDVCGOAPAML-UHFFFAOYSA-N
MW417.22 g/mol
LogP3.85
Rot. Bonds4

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

3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 2868824) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
PubChem CID2868824
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13BrN2O5/c1-10(22)15-16(13-4-2-3-5-14(13)21(25)26)20(18(24)17(15)23)12-8-6-11(19)7-9-12/h2-9,16,23H,1H3
InChIKeyTYLKDVCGOAPAML-UHFFFAOYSA-N
XLogP3.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.85
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-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (CID 2868824) is 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is TYLKDVCGOAPAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-10(22)15-16(13-4-2-3-5-14(13)21(25)26)20(18(24)17(15)23)12-8-6-11(19)7-9-12/h2-9,16,23H,1H3.
What are the key properties of 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 417.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromophenyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2868824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).