phenol azide

C6H6N3O- — CID 22719179

IUPACphenol azide
SMILESOc1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H6O.N3/c7-6-4-2-1-3-5-6;1-3-2/h1-5,7H;/q;-1
InChIKeyUXGJIYZFPDSEBM-UHFFFAOYSA-N
MW136.13 g/mol
LogP2.26
Rot. Bonds

About phenol azide

phenol azide (PubChem CID 22719179) has the molecular formula C6H6N3O- and a molecular weight of 136.13 g/mol. Its IUPAC name is phenol azide.

Molecular Properties

Compound Namephenol azide
PubChem CID22719179
Molecular FormulaC6H6N3O-
Molecular Weight136.13 g/mol
Exact Mass136.05
IUPAC Namephenol azide
SMILESOc1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H6O.N3/c7-6-4-2-1-3-5-6;1-3-2/h1-5,7H;/q;-1
InChIKeyUXGJIYZFPDSEBM-UHFFFAOYSA-N
XLogP2.26
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenol azide?
The IUPAC name of phenol azide (CID 22719179) is phenol azide.
What is the SMILES notation for phenol azide?
The canonical SMILES for phenol azide is Oc1ccccc1.[N-]=[N+]=[N-].
What is the InChIKey of phenol azide?
The InChIKey is UXGJIYZFPDSEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.N3/c7-6-4-2-1-3-5-6;1-3-2/h1-5,7H;/q;-1.
What are the key properties of phenol azide?
phenol azide has a molecular weight of 136.13 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenol azide is sourced from PubChem (CID 22719179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).