4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C16H15ClN3O2+ — CID 53274213

IUPAC4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1CNCc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2/c17-14-9-5-4-6-12(14)10-18-11-15-16(21)22-19-20(15)13-7-2-1-3-8-13/h1-9,18H,10-11H2/p+1
InChIKeyVMBCFQISHMGWEY-UHFFFAOYSA-O
MW316.77 g/mol
LogP2.19
Rot. Bonds5

About 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53274213) has the molecular formula C16H15ClN3O2+ and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID53274213
Molecular FormulaC16H15ClN3O2+
Molecular Weight316.77 g/mol
Exact Mass316.08
IUPAC Name4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccccc2)c1CNCc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2/c17-14-9-5-4-6-12(14)10-18-11-15-16(21)22-19-20(15)13-7-2-1-3-8-13/h1-9,18H,10-11H2/p+1
InChIKeyVMBCFQISHMGWEY-UHFFFAOYSA-O
XLogP2.19
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.19
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-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53274213) is 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccccc2)c1CNCc1ccccc1Cl.
What is the InChIKey of 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is VMBCFQISHMGWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClN3O2/c17-14-9-5-4-6-12(14)10-18-11-15-16(21)22-19-20(15)13-7-2-1-3-8-13/h1-9,18H,10-11H2/p+1.
What are the key properties of 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 316.77 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).