5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole

C14H16N4O3 — CID 107070898

IUPAC5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1CCCNC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C14H16N4O3/c1-9-5-4-8-15-12(9)14-16-13(17-21-14)10-6-2-3-7-11(10)18(19)20/h2-3,6-7,9,12,15H,4-5,8H2,1H3
InChIKeyZGDRJAQTHSLHFN-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.71
Rot. Bonds3

About 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole

5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 107070898) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
PubChem CID107070898
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1CCCNC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C14H16N4O3/c1-9-5-4-8-15-12(9)14-16-13(17-21-14)10-6-2-3-7-11(10)18(19)20/h2-3,6-7,9,12,15H,4-5,8H2,1H3
InChIKeyZGDRJAQTHSLHFN-UHFFFAOYSA-N
XLogP2.71
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914897
5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 79371049
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 63349196
5-(3-methylpiperidin-2-yl)-3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 107070924
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136896348
5-(3-methylpiperidin-2-yl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 107071090
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888941
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
3-(1-benzofuran-2-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780929
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070934
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole (CID 107070898) is 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole is CC1CCCNC1c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ZGDRJAQTHSLHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-4-8-15-12(9)14-16-13(17-21-14)10-6-2-3-7-11(10)18(19)20/h2-3,6-7,9,12,15H,4-5,8H2,1H3.
What are the key properties of 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 288.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperidin-2-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107070898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).