1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one

C12H12N2O5 — CID 168701929

IUPAC1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
SMILESCC(=O)c1ccc(N2CC(O)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7(15)8-2-3-10(11(4-8)14(18)19)13-6-9(16)5-12(13)17/h2-4,9,16H,5-6H2,1H3
InChIKeyPIPUJBNYAUKTGL-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.89
Rot. Bonds3

About 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one

1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one (PubChem CID 168701929) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
PubChem CID168701929
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
SMILESCC(=O)c1ccc(N2CC(O)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7(15)8-2-3-10(11(4-8)14(18)19)13-6-9(16)5-12(13)17/h2-4,9,16H,5-6H2,1H3
InChIKeyPIPUJBNYAUKTGL-UHFFFAOYSA-N
XLogP0.89
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.89
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

1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
1-(4-ethoxy-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702047
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702065
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one (CID 168701929) is 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one is CC(=O)c1ccc(N2CC(O)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The InChIKey is PIPUJBNYAUKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7(15)8-2-3-10(11(4-8)14(18)19)13-6-9(16)5-12(13)17/h2-4,9,16H,5-6H2,1H3.
What are the key properties of 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one?
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one has a molecular weight of 264.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 168701929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).