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

C13H12N2O5 — CID 790624

IUPAC(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-4-3-5-9(6-8)15(19)20/h3-6,11,17H,1-2H3/t11-/m1/s1
InChIKeyWSDLJUWEJKDBBS-LLVKDONJSA-N
MW276.25 g/mol
LogP1.51
Rot. Bonds3

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

(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 790624) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID790624
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-4-3-5-9(6-8)15(19)20/h3-6,11,17H,1-2H3/t11-/m1/s1
InChIKeyWSDLJUWEJKDBBS-LLVKDONJSA-N
XLogP1.51
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.51
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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Related Compounds

3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 7478389
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 790607
(2R)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 767338
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 790624) is (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is WSDLJUWEJKDBBS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-4-3-5-9(6-8)15(19)20/h3-6,11,17H,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 276.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 790624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).