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

C12H7N3O4 — CID 699740

IUPAC5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1
InChIInChI=1S/C12H7N3O4/c16-15(17)9-4-1-3-8(7-9)11-13-12(19-14-11)10-5-2-6-18-10/h1-7H
InChIKeyZYYUAFAEJZYDNR-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.90
Rot. Bonds3

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

5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 699740) has the molecular formula C12H7N3O4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID699740
Molecular FormulaC12H7N3O4
Molecular Weight257.21 g/mol
Exact Mass257.04
IUPAC Name5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1
InChIInChI=1S/C12H7N3O4/c16-15(17)9-4-1-3-8(7-9)11-13-12(19-14-11)10-5-2-6-18-10/h1-7H
InChIKeyZYYUAFAEJZYDNR-UHFFFAOYSA-N
XLogP2.90
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.90
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-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 699740) is 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1.
What is the InChIKey of 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ZYYUAFAEJZYDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c16-15(17)9-4-1-3-8(7-9)11-13-12(19-14-11)10-5-2-6-18-10/h1-7H.
What are the key properties of 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 257.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 699740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).