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

C15H10ClN3O4 — CID 3899279

IUPAC3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C15H10ClN3O4/c16-11-3-1-10(2-4-11)15-17-14(23-18-15)9-22-13-7-5-12(6-8-13)19(20)21/h1-8H,9H2
InChIKeyWOJOGGOXRWKMOM-UHFFFAOYSA-N
MW331.72 g/mol
LogP3.88
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 3899279) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID3899279
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C15H10ClN3O4/c16-11-3-1-10(2-4-11)15-17-14(23-18-15)9-22-13-7-5-12(6-8-13)19(20)21/h1-8H,9H2
InChIKeyWOJOGGOXRWKMOM-UHFFFAOYSA-N
XLogP3.88
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.88
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-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 90488573
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-fluorobenzamide
CID 59402941
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 3899279) is 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is WOJOGGOXRWKMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-11-3-1-10(2-4-11)15-17-14(23-18-15)9-22-13-7-5-12(6-8-13)19(20)21/h1-8H,9H2.
What are the key properties of 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 331.72 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3899279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).