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

C12H9N3O4S — CID 83191782

IUPAC4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H9N3O4S/c16-10-6-20-5-8(10)12-13-11(14-19-12)7-3-1-2-4-9(7)15(17)18/h1-4,8H,5-6H2
InChIKeyMDMITCBGTITHFR-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.04
Rot. Bonds3

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

4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83191782) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83191782
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H9N3O4S/c16-10-6-20-5-8(10)12-13-11(14-19-12)7-3-1-2-4-9(7)15(17)18/h1-4,8H,5-6H2
InChIKeyMDMITCBGTITHFR-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

4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 63349196
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914897
5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 79371049
5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 107070898
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 113365698
2-(2-nitrophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190548

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83191782) is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is O=C1CSCC1c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is MDMITCBGTITHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-10-6-20-5-8(10)12-13-11(14-19-12)7-3-1-2-4-9(7)15(17)18/h1-4,8H,5-6H2.
What are the key properties of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(2-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-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83191782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).