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

C14H11N3O4S — CID 36632101

IUPAC5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H11N3O4S/c1-9-4-5-10(17(18)19)11(7-9)20-8-13-15-14(16-21-13)12-3-2-6-22-12/h2-7H,8H2,1H3
InChIKeySQLQRQOXBNHICM-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.59
Rot. Bonds5

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

5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 36632101) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID36632101
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H11N3O4S/c1-9-4-5-10(17(18)19)11(7-9)20-8-13-15-14(16-21-13)12-3-2-6-22-12/h2-7H,8H2,1H3
InChIKeySQLQRQOXBNHICM-UHFFFAOYSA-N
XLogP3.59
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
5-[(2-chloro-4-fluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9138008
5-[(2-bromophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18775782
5-[(2-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718906
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144080
5-[(2,3-dichlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8515424
5-[(2-bromo-4-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8533692
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563769

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 36632101) is 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])c(OCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is SQLQRQOXBNHICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-4-5-10(17(18)19)11(7-9)20-8-13-15-14(16-21-13)12-3-2-6-22-12/h2-7H,8H2,1H3.
What are the key properties of 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 317.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 36632101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).