3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one

C10H11N2O4+ — CID 23656057

IUPAC3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(OC)c(-[n+]2cc(=O)o[nH]2)c1
InChIInChI=1S/C10H10N2O4/c1-14-7-3-4-9(15-2)8(5-7)12-6-10(13)16-11-12/h3-6H,1-2H3/p+1
InChIKeyGWPCCRVBSPZULO-UHFFFAOYSA-O
MW223.21 g/mol
LogP0.26
Rot. Bonds3

About 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one

3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 23656057) has the molecular formula C10H11N2O4+ and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID23656057
Molecular FormulaC10H11N2O4+
Molecular Weight223.21 g/mol
Exact Mass223.07
IUPAC Name3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(OC)c(-[n+]2cc(=O)o[nH]2)c1
InChIInChI=1S/C10H10N2O4/c1-14-7-3-4-9(15-2)8(5-7)12-6-10(13)16-11-12/h3-6H,1-2H3/p+1
InChIKeyGWPCCRVBSPZULO-UHFFFAOYSA-O
XLogP0.26
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 23656057) is 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(OC)c(-[n+]2cc(=O)o[nH]2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is GWPCCRVBSPZULO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2O4/c1-14-7-3-4-9(15-2)8(5-7)12-6-10(13)16-11-12/h3-6H,1-2H3/p+1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 223.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 23656057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).