4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine

C14H10N4O3 — CID 948622

IUPAC5-(3-methyl-4-nitrophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC1=C(C=CC(=C1)C2=NC(=NO2)C3=CC=NC=C3)[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c1-9-8-11(2-3-12(9)18(19)20)14-16-13(17-21-14)10-4-6-15-7-5-10/h2-8H,1H3
InChIKeyDEYBTNFSJSEGOJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.60
Rot. Bonds2

About 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine

4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine (PubChem CID 948622) has the molecular formula C14H10N4O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(3-methyl-4-nitrophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine
PubChem CID948622
Molecular FormulaC14H10N4O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-(3-methyl-4-nitrophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCC1=C(C=CC(=C1)C2=NC(=NO2)C3=CC=NC=C3)[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c1-9-8-11(2-3-12(9)18(19)20)14-16-13(17-21-14)10-4-6-15-7-5-10/h2-8H,1H3
InChIKeyDEYBTNFSJSEGOJ-UHFFFAOYSA-N
XLogP2.60
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity370

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.60
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

Azd-9272
CID 9838729
Azd6538
CID 9879103
VU0285683
CID 9816778
NS9283
CID 11998180
2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
4-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763855
5-(3-Nitrophenyl)-3-(2-pyridyl)-1,2,4-oxadiazole
CID 867096
2-(5-o-Tolyl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 700561
3-(Pyridin-2-yl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 3156022
3-(2-Pyridyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 6463470
3-(Pyridin-2-yl)-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
CID 9881610
3-(3-(Pyridin-2-yl)-1,2,4-oxadiazol-5-yl)benzonitrile
CID 10198810

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine?
The IUPAC name of 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine (CID 948622) is 5-(3-methyl-4-nitrophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine is CC1=C(C=CC(=C1)C2=NC(=NO2)C3=CC=NC=C3)[N+](=O)[O-].
What is the InChIKey of 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine?
The InChIKey is DEYBTNFSJSEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-9-8-11(2-3-12(9)18(19)20)14-16-13(17-21-14)10-4-6-15-7-5-10/h2-8H,1H3.
What are the key properties of 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine?
4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine has a molecular weight of 282.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-Methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]pyridine is sourced from PubChem (CID 948622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).