4-acetyl-5-(3-nitrophenyl)oxolan-2-one

C12H11NO5 — CID 3068265

IUPAC4-acetyl-5-(3-nitrophenyl)oxolan-2-one
SMILESCC(=O)C1CC(=O)OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c1-7(14)10-6-11(15)18-12(10)8-3-2-4-9(5-8)13(16)17/h2-5,10,12H,6H2,1H3
InChIKeyKWSKXIQOBYNNLM-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.79
Rot. Bonds3

About 4-acetyl-5-(3-nitrophenyl)oxolan-2-one

4-acetyl-5-(3-nitrophenyl)oxolan-2-one (PubChem CID 3068265) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-acetyl-5-(3-nitrophenyl)oxolan-2-one.

Molecular Properties

Compound Name4-acetyl-5-(3-nitrophenyl)oxolan-2-one
PubChem CID3068265
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-acetyl-5-(3-nitrophenyl)oxolan-2-one
SMILESCC(=O)C1CC(=O)OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c1-7(14)10-6-11(15)18-12(10)8-3-2-4-9(5-8)13(16)17/h2-5,10,12H,6H2,1H3
InChIKeyKWSKXIQOBYNNLM-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
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

2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 157444606
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
3-(3-nitrophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 174402699
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(3-nitrophenyl)oxolan-2-one?
The IUPAC name of 4-acetyl-5-(3-nitrophenyl)oxolan-2-one (CID 3068265) is 4-acetyl-5-(3-nitrophenyl)oxolan-2-one.
What is the SMILES notation for 4-acetyl-5-(3-nitrophenyl)oxolan-2-one?
The canonical SMILES for 4-acetyl-5-(3-nitrophenyl)oxolan-2-one is CC(=O)C1CC(=O)OC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-acetyl-5-(3-nitrophenyl)oxolan-2-one?
The InChIKey is KWSKXIQOBYNNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7(14)10-6-11(15)18-12(10)8-3-2-4-9(5-8)13(16)17/h2-5,10,12H,6H2,1H3.
What are the key properties of 4-acetyl-5-(3-nitrophenyl)oxolan-2-one?
4-acetyl-5-(3-nitrophenyl)oxolan-2-one has a molecular weight of 249.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(3-nitrophenyl)oxolan-2-one is sourced from PubChem (CID 3068265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).