3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium

C10H10N2O2 — CID 122382997

IUPAC3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1ccc(-c2no[n+]([O-])c2C)cc1
InChIInChI=1S/C10H10N2O2/c1-7-3-5-9(6-4-7)10-8(2)12(13)14-11-10/h3-6H,1-2H3
InChIKeyWUMCSVVNLVHCTP-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.59
Rot. Bonds1

About 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium

3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 122382997) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID122382997
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1ccc(-c2no[n+]([O-])c2C)cc1
InChIInChI=1S/C10H10N2O2/c1-7-3-5-9(6-4-7)10-8(2)12(13)14-11-10/h3-6H,1-2H3
InChIKeyWUMCSVVNLVHCTP-UHFFFAOYSA-N
XLogP1.59
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 135398166
3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524162
3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 830693
3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
CID 13172309
N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline
CID 71482001
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-oxido-1,2,5-oxadiazol-2-ium
CID 139229250
3-[2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 71482148
N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
CID 19933164
4-methyl-3,5-bis(4-methylphenyl)-1,2-oxazole
CID 19585809
4-naphthalen-2-yl-2-oxido-3-propan-2-yl-1,2,5-oxadiazol-2-ium
CID 102441723
4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol
CID 141465475
ethane;tris(4-methylphenyl)phosphane
CID 145151678

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 122382997) is 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is Cc1ccc(-c2no[n+]([O-])c2C)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is WUMCSVVNLVHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-7-3-5-9(6-4-7)10-8(2)12(13)14-11-10/h3-6H,1-2H3.
What are the key properties of 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 190.20 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 122382997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).