4-iodo-2-methylbut-1-en-3-yne

C5H5I — CID 12735461

IUPAC4-iodo-2-methylbut-1-en-3-yne
SMILESC=C(C)C#CI
InChIInChI=1S/C5H5I/c1-5(2)3-4-6/h1H2,2H3
InChIKeyMYRQLMADHQGPKU-UHFFFAOYSA-N
MW192.00 g/mol
LogP1.96
Rot. Bonds

About 4-iodo-2-methylbut-1-en-3-yne

4-iodo-2-methylbut-1-en-3-yne (PubChem CID 12735461) has the molecular formula C5H5I and a molecular weight of 192.00 g/mol. Its IUPAC name is 4-iodo-2-methylbut-1-en-3-yne.

Molecular Properties

Compound Name4-iodo-2-methylbut-1-en-3-yne
PubChem CID12735461
Molecular FormulaC5H5I
Molecular Weight192.00 g/mol
Exact Mass191.94
IUPAC Name4-iodo-2-methylbut-1-en-3-yne
SMILESC=C(C)C#CI
InChIInChI=1S/C5H5I/c1-5(2)3-4-6/h1H2,2H3
InChIKeyMYRQLMADHQGPKU-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.00
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-iodo-2-methylbut-1-en-3-yne 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 4-iodo-2-methylbut-1-en-3-yne?
The IUPAC name of 4-iodo-2-methylbut-1-en-3-yne (CID 12735461) is 4-iodo-2-methylbut-1-en-3-yne.
What is the SMILES notation for 4-iodo-2-methylbut-1-en-3-yne?
The canonical SMILES for 4-iodo-2-methylbut-1-en-3-yne is C=C(C)C#CI.
What is the InChIKey of 4-iodo-2-methylbut-1-en-3-yne?
The InChIKey is MYRQLMADHQGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5I/c1-5(2)3-4-6/h1H2,2H3.
What are the key properties of 4-iodo-2-methylbut-1-en-3-yne?
4-iodo-2-methylbut-1-en-3-yne has a molecular weight of 192.00 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methylbut-1-en-3-yne is sourced from PubChem (CID 12735461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).