2-(3-methylimidazol-3-ium-1-yl)ethanol azide

C6H11N5O — CID 90642897

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol azide
SMILESC[n+]1ccn(CCO)c1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H11N2O.N3/c1-7-2-3-8(6-7)4-5-9;1-3-2/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyIZOVINWIDZVLRP-UHFFFAOYSA-N
MW169.19 g/mol
LogP0.17
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol azide

2-(3-methylimidazol-3-ium-1-yl)ethanol azide (PubChem CID 90642897) has the molecular formula C6H11N5O and a molecular weight of 169.19 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol azide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol azide
PubChem CID90642897
Molecular FormulaC6H11N5O
Molecular Weight169.19 g/mol
Exact Mass169.10
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol azide
SMILESC[n+]1ccn(CCO)c1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H11N2O.N3/c1-7-2-3-8(6-7)4-5-9;1-3-2/h2-3,6,9H,4-5H2,1H3;/q+1;-1
InChIKeyIZOVINWIDZVLRP-UHFFFAOYSA-N
XLogP0.17
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethanol azide 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 2-(3-methylimidazol-3-ium-1-yl)ethanol azide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol azide (CID 90642897) is 2-(3-methylimidazol-3-ium-1-yl)ethanol azide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol azide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol azide is C[n+]1ccn(CCO)c1.[N-]=[N+]=[N-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol azide?
The InChIKey is IZOVINWIDZVLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O.N3/c1-7-2-3-8(6-7)4-5-9;1-3-2/h2-3,6,9H,4-5H2,1H3;/q+1;-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol azide?
2-(3-methylimidazol-3-ium-1-yl)ethanol azide has a molecular weight of 169.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol azide is sourced from PubChem (CID 90642897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).