3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole

C12H7N3O3S — CID 573345

IUPAC3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1
InChIInChI=1S/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H
InChIKeySQURSOAJNRVVBR-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole

3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 573345) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID573345
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1
InChIInChI=1S/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H
InChIKeySQURSOAJNRVVBR-UHFFFAOYSA-N
XLogP3.37
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole (CID 573345) is 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is SQURSOAJNRVVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H.
What are the key properties of 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 273.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 573345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).