3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole

C16H12ClN3O4 — CID 60619321

IUPAC3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole
SMILESCc1c(COc2nc(-c3ccccc3Cl)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10-11(5-4-8-14(10)20(21)22)9-23-16-18-15(19-24-16)12-6-2-3-7-13(12)17/h2-8H,9H2,1H3
InChIKeyWJEBLXKYLMSTIF-UHFFFAOYSA-N
MW345.74 g/mol
LogP4.19
Rot. Bonds5

About 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole

3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole (PubChem CID 60619321) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole
PubChem CID60619321
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole
SMILESCc1c(COc2nc(-c3ccccc3Cl)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10-11(5-4-8-14(10)20(21)22)9-23-16-18-15(19-24-16)12-6-2-3-7-13(12)17/h2-8H,9H2,1H3
InChIKeyWJEBLXKYLMSTIF-UHFFFAOYSA-N
XLogP4.19
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 54.19
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

1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758
[2-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxy]propanamide
CID 71852257
3-(2-chlorophenyl)-5-[(3-methoxy-4-methylsulfonylphenyl)methoxy]-1,2,4-oxadiazole
CID 99806573
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
3-(2-chlorophenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-1,2,4-oxadiazole
CID 60619386
5-[(1-tert-butylpyrazol-4-yl)methoxy]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 136551887
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide
CID 2979926

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole (CID 60619321) is 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole is Cc1c(COc2nc(-c3ccccc3Cl)no2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole?
The InChIKey is WJEBLXKYLMSTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-10-11(5-4-8-14(10)20(21)22)9-23-16-18-15(19-24-16)12-6-2-3-7-13(12)17/h2-8H,9H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole?
3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole has a molecular weight of 345.74 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole is sourced from PubChem (CID 60619321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).