4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C12H9N3O4S — CID 83191770

IUPAC4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H9N3O4S/c16-10-6-20-5-9(10)12-13-11(14-19-12)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2
InChIKeyUGUDXDIRTPQFGZ-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.04
Rot. Bonds3

About 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83191770) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83191770
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H9N3O4S/c16-10-6-20-5-9(10)12-13-11(14-19-12)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2
InChIKeyUGUDXDIRTPQFGZ-UHFFFAOYSA-N
XLogP2.04
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 113365698
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83191770) is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is O=C1CSCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is UGUDXDIRTPQFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-10-6-20-5-9(10)12-13-11(14-19-12)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2.
What are the key properties of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 291.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83191770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).