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

C13H14N4O3 — CID 79371049

IUPAC5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1NCCC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H14N4O3/c1-8-9(6-7-14-8)13-15-12(16-20-13)10-4-2-3-5-11(10)17(18)19/h2-5,8-9,14H,6-7H2,1H3
InChIKeyCMNOVDPPQVMEIJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.11
Rot. Bonds3

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

5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 79371049) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
PubChem CID79371049
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1NCCC1c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H14N4O3/c1-8-9(6-7-14-8)13-15-12(16-20-13)10-4-2-3-5-11(10)17(18)19/h2-5,8-9,14H,6-7H2,1H3
InChIKeyCMNOVDPPQVMEIJ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole (CID 79371049) is 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole is CC1NCCC1c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is CMNOVDPPQVMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-9(6-7-14-8)13-15-12(16-20-13)10-4-2-3-5-11(10)17(18)19/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole?
5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 274.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrrolidin-3-yl)-3-(2-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).