2-benzhydrylidene-3H-diazet-2-ium-4-olate

C15H12N2O — CID 12869026

IUPAC2-benzhydrylidene-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C15H12N2O/c18-14-11-17(16-14)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyYAFDIGPWISDZNE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.22
Rot. Bonds2

About 2-benzhydrylidene-3H-diazet-2-ium-4-olate

2-benzhydrylidene-3H-diazet-2-ium-4-olate (PubChem CID 12869026) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-benzhydrylidene-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name2-benzhydrylidene-3H-diazet-2-ium-4-olate
PubChem CID12869026
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name2-benzhydrylidene-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C15H12N2O/c18-14-11-17(16-14)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyYAFDIGPWISDZNE-UHFFFAOYSA-N
XLogP1.22
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzhydrylidene-3H-diazet-2-ium-4-olate?
The IUPAC name of 2-benzhydrylidene-3H-diazet-2-ium-4-olate (CID 12869026) is 2-benzhydrylidene-3H-diazet-2-ium-4-olate.
What is the SMILES notation for 2-benzhydrylidene-3H-diazet-2-ium-4-olate?
The canonical SMILES for 2-benzhydrylidene-3H-diazet-2-ium-4-olate is [O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-benzhydrylidene-3H-diazet-2-ium-4-olate?
The InChIKey is YAFDIGPWISDZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c18-14-11-17(16-14)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 2-benzhydrylidene-3H-diazet-2-ium-4-olate?
2-benzhydrylidene-3H-diazet-2-ium-4-olate has a molecular weight of 236.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 12869026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).