4-diazonio-2,6-dimethylphenolate

C8H8N2O — CID 11073572

IUPAC4-diazonio-2,6-dimethylphenolate
SMILESCc1cc([N+]#N)cc(C)c1[O-]
InChIInChI=1S/C8H8N2O/c1-5-3-7(10-9)4-6(2)8(5)11/h3-4H,1-2H3
InChIKeyFDJXHMXREUSGSY-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.86
Rot. Bonds

About 4-diazonio-2,6-dimethylphenolate

4-diazonio-2,6-dimethylphenolate (PubChem CID 11073572) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-diazonio-2,6-dimethylphenolate.

Molecular Properties

Compound Name4-diazonio-2,6-dimethylphenolate
PubChem CID11073572
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-diazonio-2,6-dimethylphenolate
SMILESCc1cc([N+]#N)cc(C)c1[O-]
InChIInChI=1S/C8H8N2O/c1-5-3-7(10-9)4-6(2)8(5)11/h3-4H,1-2H3
InChIKeyFDJXHMXREUSGSY-UHFFFAOYSA-N
XLogP1.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazonio-2,6-dimethylphenolate?
The IUPAC name of 4-diazonio-2,6-dimethylphenolate (CID 11073572) is 4-diazonio-2,6-dimethylphenolate.
What is the SMILES notation for 4-diazonio-2,6-dimethylphenolate?
The canonical SMILES for 4-diazonio-2,6-dimethylphenolate is Cc1cc([N+]#N)cc(C)c1[O-].
What is the InChIKey of 4-diazonio-2,6-dimethylphenolate?
The InChIKey is FDJXHMXREUSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-5-3-7(10-9)4-6(2)8(5)11/h3-4H,1-2H3.
What are the key properties of 4-diazonio-2,6-dimethylphenolate?
4-diazonio-2,6-dimethylphenolate has a molecular weight of 148.16 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazonio-2,6-dimethylphenolate is sourced from PubChem (CID 11073572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).