5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole

C15H12N4O6 — CID 46201932

IUPAC5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccc[n+]([O-])c3)no2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12N4O6/c1-23-12-7-10(6-11(19(21)22)13(12)24-2)15-16-14(17-25-15)9-4-3-5-18(20)8-9/h3-8H,1-2H3
InChIKeyIJEPUUAKJZZCKM-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.96
Rot. Bonds5

About 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole

5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole (PubChem CID 46201932) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
PubChem CID46201932
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccc[n+]([O-])c3)no2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12N4O6/c1-23-12-7-10(6-11(19(21)22)13(12)24-2)15-16-14(17-25-15)9-4-3-5-18(20)8-9/h3-8H,1-2H3
InChIKeyIJEPUUAKJZZCKM-UHFFFAOYSA-N
XLogP1.96
TPSA127.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 142496914
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
CID 142496912
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
CID 46201934
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole (CID 46201932) is 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole is COc1cc(-c2nc(-c3ccc[n+]([O-])c3)no2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole?
The InChIKey is IJEPUUAKJZZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c1-23-12-7-10(6-11(19(21)22)13(12)24-2)15-16-14(17-25-15)9-4-3-5-18(20)8-9/h3-8H,1-2H3.
What are the key properties of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole?
5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole has a molecular weight of 344.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 46201932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).