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

C13H13ClN4O3 — CID 104637662

IUPAC5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(C2CCNCC2)no1
InChIInChI=1S/C13H13ClN4O3/c14-9-1-2-10(11(7-9)18(19)20)13-16-12(17-21-13)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2
InChIKeyBBFGXURCEHOALU-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.77
Rot. Bonds3

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

5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 104637662) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID104637662
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(C2CCNCC2)no1
InChIInChI=1S/C13H13ClN4O3/c14-9-1-2-10(11(7-9)18(19)20)13-16-12(17-21-13)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2
InChIKeyBBFGXURCEHOALU-UHFFFAOYSA-N
XLogP2.77
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.77
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

2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335484
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 129462471
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
5-(4-fluorophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride
CID 139035121
5-(4-phenylphenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 59657751
5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637682
5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637697
(5-chloro-2-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564524
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
5-(4-methoxyphenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 63015385

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole (CID 104637662) is 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Cl)ccc1-c1nc(C2CCNCC2)no1.
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is BBFGXURCEHOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-9-1-2-10(11(7-9)18(19)20)13-16-12(17-21-13)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2.
What are the key properties of 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole?
5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 308.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 104637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).