3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole

C15H11N3O4 — CID 868108

IUPAC3-(3-nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESC1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c19-18(20)12-6-4-5-11(9-12)15-16-14(22-17-15)10-21-13-7-2-1-3-8-13/h1-9H,10H2
InChIKeyQEVWQJHTCVJDLY-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.10
Rot. Bonds4

About 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole

3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole (PubChem CID 868108) has the molecular formula C15H11N3O4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole
PubChem CID868108
Molecular FormulaC15H11N3O4
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name3-(3-nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESC1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c19-18(20)12-6-4-5-11(9-12)15-16-14(22-17-15)10-21-13-7-2-1-3-8-13/h1-9H,10H2
InChIKeyQEVWQJHTCVJDLY-UHFFFAOYSA-N
XLogP3.10
TPSA94.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity370

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.10
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-Methyl-2-nitrophenoxy)methyl]-3-thien-2-yl-1,2,4-oxadiazole
CID 4916157
5-[(3-Methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699725
5-[(2-Methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 705847
5-[(2-Methoxyphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 753471
5-[(2,4-Dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 876417
3-(4-Chlorophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole
CID 886632
5-[(2-Methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699737
5-[(4-Methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 912623
5-(Phenoxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 886708
2-Methylphenyl [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl ether
CID 874940
5-[(2-Methoxyphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 893340
5-[1-(2-Methylphenoxy)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 2976424

Frequently Asked Questions

What is the IUPAC name of 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole (CID 868108) is 3-(3-nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole is C1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-].
What is the InChIKey of 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole?
The InChIKey is QEVWQJHTCVJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-18(20)12-6-4-5-11(9-12)15-16-14(22-17-15)10-21-13-7-2-1-3-8-13/h1-9H,10H2.
What are the key properties of 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole?
3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole has a molecular weight of 297.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-Nitrophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 868108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).