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

C13H9N3O4 — CID 8895133

IUPAC5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1occc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H9N3O4/c1-8-11(5-6-19-8)13-14-12(15-20-13)9-3-2-4-10(7-9)16(17)18/h2-7H,1H3
InChIKeyIJRPKACGALVVPX-UHFFFAOYSA-N
MW271.23 g/mol
LogP3.21
Rot. Bonds3

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

5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 8895133) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID8895133
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1occc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H9N3O4/c1-8-11(5-6-19-8)13-14-12(15-20-13)9-3-2-4-10(7-9)16(17)18/h2-7H,1H3
InChIKeyIJRPKACGALVVPX-UHFFFAOYSA-N
XLogP3.21
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 53.21
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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Related Compounds

5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
(4-methylphenyl)-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 8895567
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
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-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 8895133) is 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is Cc1occc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is IJRPKACGALVVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c1-8-11(5-6-19-8)13-14-12(15-20-13)9-3-2-4-10(7-9)16(17)18/h2-7H,1H3.
What are the key properties of 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 271.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8895133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).