1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate

C12H12N3O6+ — CID 100924190

IUPAC1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate
SMILESCC(=O)OC(C)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O6/c1-7(20-8(2)16)11-12(17)21-13-14(11)9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3/p+1
InChIKeyTVAQHODXSWETQF-UHFFFAOYSA-O
MW294.24 g/mol
LogP0.78
Rot. Bonds4

About 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate

1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate (PubChem CID 100924190) has the molecular formula C12H12N3O6+ and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate.

Molecular Properties

Compound Name1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate
PubChem CID100924190
Molecular FormulaC12H12N3O6+
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate
SMILESCC(=O)OC(C)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O6/c1-7(20-8(2)16)11-12(17)21-13-14(11)9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3/p+1
InChIKeyTVAQHODXSWETQF-UHFFFAOYSA-O
XLogP0.78
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate?
The IUPAC name of 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate (CID 100924190) is 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate.
What is the SMILES notation for 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate?
The canonical SMILES for 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate is CC(=O)OC(C)c1c(=O)o[nH][n+]1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate?
The InChIKey is TVAQHODXSWETQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O6/c1-7(20-8(2)16)11-12(17)21-13-14(11)9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3/p+1.
What are the key properties of 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate?
1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate has a molecular weight of 294.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrophenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethyl acetate is sourced from PubChem (CID 100924190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).