4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C10H12N3O3+ — CID 53274061

IUPAC4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN)cc1
InChIInChI=1S/C10H11N3O3/c1-15-8-4-2-7(3-5-8)13-9(6-11)10(14)16-12-13/h2-5H,6,11H2,1H3/p+1
InChIKeyFFOMVKNUBOTKOE-UHFFFAOYSA-O
MW222.22 g/mol
LogP-0.29
Rot. Bonds3

About 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53274061) has the molecular formula C10H12N3O3+ and a molecular weight of 222.22 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53274061
Molecular FormulaC10H12N3O3+
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN)cc1
InChIInChI=1S/C10H11N3O3/c1-15-8-4-2-7(3-5-8)13-9(6-11)10(14)16-12-13/h2-5H,6,11H2,1H3/p+1
InChIKeyFFOMVKNUBOTKOE-UHFFFAOYSA-O
XLogP-0.29
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
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 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53274061) is 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2CN)cc1.
What is the InChIKey of 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is FFOMVKNUBOTKOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O3/c1-15-8-4-2-7(3-5-8)13-9(6-11)10(14)16-12-13/h2-5H,6,11H2,1H3/p+1.
What are the key properties of 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 222.22 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).