3-(1-iodobut-3-enyl)-5-methylpyridine

C10H12IN — CID 170003383

IUPAC3-(1-iodobut-3-enyl)-5-methylpyridine
SMILESC=CCC(I)c1cncc(C)c1
InChIInChI=1S/C10H12IN/c1-3-4-10(11)9-5-8(2)6-12-7-9/h3,5-7,10H,1,4H2,2H3
InChIKeyZBGVOQIDBZCNOY-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.44
Rot. Bonds3

About 3-(1-iodobut-3-enyl)-5-methylpyridine

3-(1-iodobut-3-enyl)-5-methylpyridine (PubChem CID 170003383) has the molecular formula C10H12IN and a molecular weight of 273.12 g/mol. Its IUPAC name is 3-(1-iodobut-3-enyl)-5-methylpyridine.

Molecular Properties

Compound Name3-(1-iodobut-3-enyl)-5-methylpyridine
PubChem CID170003383
Molecular FormulaC10H12IN
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Name3-(1-iodobut-3-enyl)-5-methylpyridine
SMILESC=CCC(I)c1cncc(C)c1
InChIInChI=1S/C10H12IN/c1-3-4-10(11)9-5-8(2)6-12-7-9/h3,5-7,10H,1,4H2,2H3
InChIKeyZBGVOQIDBZCNOY-UHFFFAOYSA-N
XLogP3.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1-iodobut-3-enyl)-5-methylpyridine 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 3-(1-iodobut-3-enyl)-5-methylpyridine?
The IUPAC name of 3-(1-iodobut-3-enyl)-5-methylpyridine (CID 170003383) is 3-(1-iodobut-3-enyl)-5-methylpyridine.
What is the SMILES notation for 3-(1-iodobut-3-enyl)-5-methylpyridine?
The canonical SMILES for 3-(1-iodobut-3-enyl)-5-methylpyridine is C=CCC(I)c1cncc(C)c1.
What is the InChIKey of 3-(1-iodobut-3-enyl)-5-methylpyridine?
The InChIKey is ZBGVOQIDBZCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN/c1-3-4-10(11)9-5-8(2)6-12-7-9/h3,5-7,10H,1,4H2,2H3.
What are the key properties of 3-(1-iodobut-3-enyl)-5-methylpyridine?
3-(1-iodobut-3-enyl)-5-methylpyridine has a molecular weight of 273.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodobut-3-enyl)-5-methylpyridine is sourced from PubChem (CID 170003383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).