3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole

C9H11N5O4 — CID 685138

IUPAC3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H11N5O4/c1-6-9(12-18-11-6)17-4-3-13-7(2)10-5-8(13)14(15)16/h5H,3-4H2,1-2H3
InChIKeyXUPYYDFHGUADGV-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.87
Rot. Bonds5

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

3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole (PubChem CID 685138) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
PubChem CID685138
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H11N5O4/c1-6-9(12-18-11-6)17-4-3-13-7(2)10-5-8(13)14(15)16/h5H,3-4H2,1-2H3
InChIKeyXUPYYDFHGUADGV-UHFFFAOYSA-N
XLogP0.87
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
CID 44561902
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen phosphate
CID 11022261
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole (CID 685138) is 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole is Cc1nonc1OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
The InChIKey is XUPYYDFHGUADGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-6-9(12-18-11-6)17-4-3-13-7(2)10-5-8(13)14(15)16/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole?
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole has a molecular weight of 253.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 685138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).