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

C15H10ClN3O4 — CID 38900817

IUPAC5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(OCc2noc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C15H10ClN3O4/c16-13-7-2-1-6-12(13)15-17-14(18-23-15)9-22-11-5-3-4-10(8-11)19(20)21/h1-8H,9H2
InChIKeyXEXOWDJNDBSGTK-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.88
Rot. Bonds5

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

5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 38900817) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.71 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID38900817
Molecular FormulaC15H10ClN3O4
Molecular Weight331.71 g/mol
Exact Mass331.04
IUPAC Name5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(OCc2noc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C15H10ClN3O4/c16-13-7-2-1-6-12(13)15-17-14(18-23-15)9-22-11-5-3-4-10(8-11)19(20)21/h1-8H,9H2
InChIKeyXEXOWDJNDBSGTK-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 ≤ 500331.71
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

2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330377
3-[(4-chloro-3-methylphenoxy)methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 42692336
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 32702957
3-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-N,N-dimethylaniline
CID 42692318
1-[5-chloro-2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]ethanone
CID 38859705
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
3-[(3-chlorophenoxy)methyl]-5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazole
CID 42692356
5-(2-chloro-5-nitrophenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 30028780

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 38900817) is 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(OCc2noc(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is XEXOWDJNDBSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-13-7-2-1-6-12(13)15-17-14(18-23-15)9-22-11-5-3-4-10(8-11)19(20)21/h1-8H,9H2.
What are the key properties of 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 331.71 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 5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38900817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).