4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium

C6H5ClN4O3 — CID 139229250

IUPAC4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2nnc(CCl)o2)no[n+]1[O-]
InChIInChI=1S/C6H5ClN4O3/c1-3-5(10-14-11(3)12)6-9-8-4(2-7)13-6/h2H2,1H3
InChIKeySAUCOFLWRWJGPK-UHFFFAOYSA-N
MW216.58 g/mol
LogP0.41
Rot. Bonds2

About 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium

4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 139229250) has the molecular formula C6H5ClN4O3 and a molecular weight of 216.58 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID139229250
Molecular FormulaC6H5ClN4O3
Molecular Weight216.58 g/mol
Exact Mass216.01
IUPAC Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2nnc(CCl)o2)no[n+]1[O-]
InChIInChI=1S/C6H5ClN4O3/c1-3-5(10-14-11(3)12)6-9-8-4(2-7)13-6/h2H2,1H3
InChIKeySAUCOFLWRWJGPK-UHFFFAOYSA-N
XLogP0.41
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.58
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium with MolForge

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Related Compounds

2-(chloromethyl)-5-methyl-1,3,4-oxadiazole;ethane
CID 145188643
2-(chloromethyl)-5-(3-methyl-2-pyridinyl)-1,3,4-oxadiazole
CID 62340991
3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 122382997
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine
CID 139229247
2-(chloromethyl)-5-(6-methyl-2-pyridinyl)-1,3,4-oxadiazole
CID 16789153
2-(chloromethyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole
CID 65200009
2-(chloromethyl)-5-(4-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 131047818
2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole
CID 65101529
2-(2-bromo-6-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 131123776
bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone
CID 175286202
2-(chloromethyl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 3689757
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium (CID 139229250) is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium is Cc1c(-c2nnc(CCl)o2)no[n+]1[O-].
What is the InChIKey of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is SAUCOFLWRWJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O3/c1-3-5(10-14-11(3)12)6-9-8-4(2-7)13-6/h2H2,1H3.
What are the key properties of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium?
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 216.58 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 139229250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).