5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole

C16H13N3O4 — CID 70086748

IUPAC5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc(C)c([N+](=O)[O-])c3)c2)no1
InChIInChI=1S/C16H13N3O4/c1-10-6-7-14(9-15(10)19(20)21)22-13-5-3-4-12(8-13)16-17-11(2)23-18-16/h3-9H,1-2H3
InChIKeyKDEHRIZWKZILNT-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.05
Rot. Bonds4

About 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole

5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 70086748) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
PubChem CID70086748
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc(C)c([N+](=O)[O-])c3)c2)no1
InChIInChI=1S/C16H13N3O4/c1-10-6-7-14(9-15(10)19(20)21)22-13-5-3-4-12(8-13)16-17-11(2)23-18-16/h3-9H,1-2H3
InChIKeyKDEHRIZWKZILNT-UHFFFAOYSA-N
XLogP4.05
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.05
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-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 33147172
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
CID 172677976
5-methyl-3-[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-1,2,4-oxadiazole
CID 176625799
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
CID 18197474
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491
3-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 166185984

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole (CID 70086748) is 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2cccc(Oc3ccc(C)c([N+](=O)[O-])c3)c2)no1.
What is the InChIKey of 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is KDEHRIZWKZILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-6-7-14(9-15(10)19(20)21)22-13-5-3-4-12(8-13)16-17-11(2)23-18-16/h3-9H,1-2H3.
What are the key properties of 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 311.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70086748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).