3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine

C12H16N3O3+ — CID 97289750

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine
SMILES[H]/N=C1/C[N+](CCc2ccc(OC)c(OC)c2)=NO1
InChIInChI=1S/C12H16N3O3/c1-16-10-4-3-9(7-11(10)17-2)5-6-15-8-12(13)18-14-15/h3-4,7,13H,5-6,8H2,1-2H3/q+1/b13-12-
InChIKeyMYOSUDVVVGMJAM-SEYXRHQNSA-N
MW250.28 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine

3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine (PubChem CID 97289750) has the molecular formula C12H16N3O3+ and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine
PubChem CID97289750
Molecular FormulaC12H16N3O3+
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine
SMILES[H]/N=C1/C[N+](CCc2ccc(OC)c(OC)c2)=NO1
InChIInChI=1S/C12H16N3O3/c1-16-10-4-3-9(7-11(10)17-2)5-6-15-8-12(13)18-14-15/h3-4,7,13H,5-6,8H2,1-2H3/q+1/b13-12-
InChIKeyMYOSUDVVVGMJAM-SEYXRHQNSA-N
XLogP1.63
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine (CID 97289750) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine is [H]/N=C1/C[N+](CCc2ccc(OC)c(OC)c2)=NO1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine?
The InChIKey is MYOSUDVVVGMJAM-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H16N3O3/c1-16-10-4-3-9(7-11(10)17-2)5-6-15-8-12(13)18-14-15/h3-4,7,13H,5-6,8H2,1-2H3/q+1/b13-12-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine has a molecular weight of 250.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine is sourced from PubChem (CID 97289750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).