(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate

C20H14N4O2 — CID 42644010

IUPAC(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILES[O-]/C(=N\[n+]1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1
InChIInChI=1S/C20H14N4O2/c25-18(15-7-3-1-4-8-15)23-24-13-11-17(12-14-24)20-22-21-19(26-20)16-9-5-2-6-10-16/h1-14H
InChIKeyMGRPZMYVKFFTDT-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.26
Rot. Bonds4

About (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate

(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 42644010) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID42644010
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILES[O-]/C(=N\[n+]1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1
InChIInChI=1S/C20H14N4O2/c25-18(15-7-3-1-4-8-15)23-24-13-11-17(12-14-24)20-22-21-19(26-20)16-9-5-2-6-10-16/h1-14H
InChIKeyMGRPZMYVKFFTDT-UHFFFAOYSA-N
XLogP2.26
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 42644010) is (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate is [O-]/C(=N\[n+]1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1.
What is the InChIKey of (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is MGRPZMYVKFFTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c25-18(15-7-3-1-4-8-15)23-24-13-11-17(12-14-24)20-22-21-19(26-20)16-9-5-2-6-10-16/h1-14H.
What are the key properties of (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate?
(Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 342.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 42644010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).