3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole

C15H20N5O4+ — CID 7319779

IUPAC3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-4-2-3-5-14(13)20(21)22/h2-5H,6-11H2,1H3/p+1
InChIKeyKZQXLWFLJRSIBS-UHFFFAOYSA-O
MW334.36 g/mol
LogP0.07
Rot. Bonds6

About 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole

3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole (PubChem CID 7319779) has the molecular formula C15H20N5O4+ and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
PubChem CID7319779
Molecular FormulaC15H20N5O4+
Molecular Weight334.36 g/mol
Exact Mass334.15
IUPAC Name3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-4-2-3-5-14(13)20(21)22/h2-5H,6-11H2,1H3/p+1
InChIKeyKZQXLWFLJRSIBS-UHFFFAOYSA-O
XLogP0.07
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole (CID 7319779) is 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole is Cc1nonc1OCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The InChIKey is KZQXLWFLJRSIBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-4-2-3-5-14(13)20(21)22/h2-5H,6-11H2,1H3/p+1.
What are the key properties of 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole has a molecular weight of 334.36 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 7319779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).