5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole

C13H14N4O4 — CID 102655424

IUPAC5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1(OCc2nc(-c3ccccc3[N+](=O)[O-])no2)CNC1
InChIInChI=1S/C13H14N4O4/c1-13(7-14-8-13)20-6-11-15-12(16-21-11)9-4-2-3-5-10(9)17(18)19/h2-5,14H,6-8H2,1H3
InChIKeyRRUWEYFKUXDLPH-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.52
Rot. Bonds5

About 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole

5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 102655424) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
PubChem CID102655424
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1(OCc2nc(-c3ccccc3[N+](=O)[O-])no2)CNC1
InChIInChI=1S/C13H14N4O4/c1-13(7-14-8-13)20-6-11-15-12(16-21-11)9-4-2-3-5-10(9)17(18)19/h2-5,14H,6-8H2,1H3
InChIKeyRRUWEYFKUXDLPH-UHFFFAOYSA-N
XLogP1.52
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-(2-chlorophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655428
3-(2-methoxyphenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655382
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
3-(5-fluoro-2-methylphenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655430
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655372
2-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436119
3-(3-bromo-2-pyridinyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655610
3-(3,5-dichlorophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 107917772
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole (CID 102655424) is 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole is CC1(OCc2nc(-c3ccccc3[N+](=O)[O-])no2)CNC1.
What is the InChIKey of 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is RRUWEYFKUXDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(7-14-8-13)20-6-11-15-12(16-21-11)9-4-2-3-5-10(9)17(18)19/h2-5,14H,6-8H2,1H3.
What are the key properties of 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole?
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 290.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 102655424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).