1H-imidazol-3-ium-2-yl(phenyl)diazene

C9H9N4+ — CID 136701534

IUPAC1H-imidazol-3-ium-2-yl(phenyl)diazene
SMILESc1ccc(/N=N/c2[nH]cc[nH+]2)cc1
InChIInChI=1S/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)/p+1/b13-12+
InChIKeyIWKTVWFSQDLTHC-OUKQBFOZSA-O
MW173.20 g/mol
LogP2.24
Rot. Bonds2

About 1H-imidazol-3-ium-2-yl(phenyl)diazene

1H-imidazol-3-ium-2-yl(phenyl)diazene (PubChem CID 136701534) has the molecular formula C9H9N4+ and a molecular weight of 173.20 g/mol. Its IUPAC name is 1H-imidazol-3-ium-2-yl(phenyl)diazene.

Molecular Properties

Compound Name1H-imidazol-3-ium-2-yl(phenyl)diazene
PubChem CID136701534
Molecular FormulaC9H9N4+
Molecular Weight173.20 g/mol
Exact Mass173.08
IUPAC Name1H-imidazol-3-ium-2-yl(phenyl)diazene
SMILESc1ccc(/N=N/c2[nH]cc[nH+]2)cc1
InChIInChI=1S/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)/p+1/b13-12+
InChIKeyIWKTVWFSQDLTHC-OUKQBFOZSA-O
XLogP2.24
TPSA54.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-imidazol-3-ium-2-yl(phenyl)diazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium-2-yl(phenyl)diazene?
The IUPAC name of 1H-imidazol-3-ium-2-yl(phenyl)diazene (CID 136701534) is 1H-imidazol-3-ium-2-yl(phenyl)diazene.
What is the SMILES notation for 1H-imidazol-3-ium-2-yl(phenyl)diazene?
The canonical SMILES for 1H-imidazol-3-ium-2-yl(phenyl)diazene is c1ccc(/N=N/c2[nH]cc[nH+]2)cc1.
What is the InChIKey of 1H-imidazol-3-ium-2-yl(phenyl)diazene?
The InChIKey is IWKTVWFSQDLTHC-OUKQBFOZSA-O. The full InChI is InChI=1S/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)/p+1/b13-12+.
What are the key properties of 1H-imidazol-3-ium-2-yl(phenyl)diazene?
1H-imidazol-3-ium-2-yl(phenyl)diazene has a molecular weight of 173.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium-2-yl(phenyl)diazene is sourced from PubChem (CID 136701534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).