4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

C10H12N3O2+ — CID 53277636

IUPAC4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCNCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C10H11N3O2/c1-11-7-9-10(14)15-12-13(9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3/p+1
InChIKeyNUJVFICOVYOOBO-UHFFFAOYSA-O
MW206.23 g/mol
LogP-0.04
Rot. Bonds3

About 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53277636) has the molecular formula C10H12N3O2+ and a molecular weight of 206.23 g/mol. Its IUPAC name is 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID53277636
Molecular FormulaC10H12N3O2+
Molecular Weight206.23 g/mol
Exact Mass206.09
IUPAC Name4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCNCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C10H11N3O2/c1-11-7-9-10(14)15-12-13(9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3/p+1
InChIKeyNUJVFICOVYOOBO-UHFFFAOYSA-O
XLogP-0.04
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53277636) is 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is CNCc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is NUJVFICOVYOOBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O2/c1-11-7-9-10(14)15-12-13(9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3/p+1.
What are the key properties of 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 206.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53277636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).