3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

C13H14N4O3 — CID 104914897

IUPAC3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C13H14N4O3/c18-17(19)11-7-2-1-5-9(11)12-15-13(20-16-12)10-6-3-4-8-14-10/h1-2,5,7,10,14H,3-4,6,8H2/t10-/m0/s1
InChIKeyMIKDTTXDXPVNMV-JTQLQIEISA-N
MW274.28 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104914897) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID104914897
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C13H14N4O3/c18-17(19)11-7-2-1-5-9(11)12-15-13(20-16-12)10-6-3-4-8-14-10/h1-2,5,7,10,14H,3-4,6,8H2/t10-/m0/s1
InChIKeyMIKDTTXDXPVNMV-JTQLQIEISA-N
XLogP2.46
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 104914897) is 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1noc([C@@H]2CCCCN2)n1.
What is the InChIKey of 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is MIKDTTXDXPVNMV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O3/c18-17(19)11-7-2-1-5-9(11)12-15-13(20-16-12)10-6-3-4-8-14-10/h1-2,5,7,10,14H,3-4,6,8H2/t10-/m0/s1.
What are the key properties of 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 274.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104914897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).