5-but-1-ynyl-2-iodo-1H-imidazole

C7H7IN2 — CID 90201451

IUPAC5-but-1-ynyl-2-iodo-1H-imidazole
SMILESCCC#Cc1cnc(I)[nH]1
InChIInChI=1S/C7H7IN2/c1-2-3-4-6-5-9-7(8)10-6/h5H,2H2,1H3,(H,9,10)
InChIKeyNAPXEBKQUALBHQ-UHFFFAOYSA-N
MW246.05 g/mol
LogP1.78
Rot. Bonds

About 5-but-1-ynyl-2-iodo-1H-imidazole

5-but-1-ynyl-2-iodo-1H-imidazole (PubChem CID 90201451) has the molecular formula C7H7IN2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 5-but-1-ynyl-2-iodo-1H-imidazole.

Molecular Properties

Compound Name5-but-1-ynyl-2-iodo-1H-imidazole
PubChem CID90201451
Molecular FormulaC7H7IN2
Molecular Weight246.05 g/mol
Exact Mass245.97
IUPAC Name5-but-1-ynyl-2-iodo-1H-imidazole
SMILESCCC#Cc1cnc(I)[nH]1
InChIInChI=1S/C7H7IN2/c1-2-3-4-6-5-9-7(8)10-6/h5H,2H2,1H3,(H,9,10)
InChIKeyNAPXEBKQUALBHQ-UHFFFAOYSA-N
XLogP1.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-but-1-ynyl-2-iodo-1H-imidazole 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 5-but-1-ynyl-2-iodo-1H-imidazole?
The IUPAC name of 5-but-1-ynyl-2-iodo-1H-imidazole (CID 90201451) is 5-but-1-ynyl-2-iodo-1H-imidazole.
What is the SMILES notation for 5-but-1-ynyl-2-iodo-1H-imidazole?
The canonical SMILES for 5-but-1-ynyl-2-iodo-1H-imidazole is CCC#Cc1cnc(I)[nH]1.
What is the InChIKey of 5-but-1-ynyl-2-iodo-1H-imidazole?
The InChIKey is NAPXEBKQUALBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2/c1-2-3-4-6-5-9-7(8)10-6/h5H,2H2,1H3,(H,9,10).
What are the key properties of 5-but-1-ynyl-2-iodo-1H-imidazole?
5-but-1-ynyl-2-iodo-1H-imidazole has a molecular weight of 246.05 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-2-iodo-1H-imidazole is sourced from PubChem (CID 90201451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).