4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate

C15H12N2O2 — CID 12519713

IUPAC4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C15H12N2O2/c1-11-7-9-12(10-8-11)14-15(18)19-16-17(14)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyVXHWSIGAOFYXPI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.00
Rot. Bonds2

About 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate

4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 12519713) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
PubChem CID12519713
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C15H12N2O2/c1-11-7-9-12(10-8-11)14-15(18)19-16-17(14)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyVXHWSIGAOFYXPI-UHFFFAOYSA-N
XLogP2.00
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
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-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate (CID 12519713) is 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate is Cc1ccc(-c2c([O-])on[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is VXHWSIGAOFYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-11-7-9-12(10-8-11)14-15(18)19-16-17(14)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate?
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 252.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 12519713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).