1-but-3-ynyl-2-iodo-3-methylbenzene

C11H11I — CID 134897969

IUPAC1-but-3-ynyl-2-iodo-3-methylbenzene
SMILESC#CCCc1cccc(C)c1I
InChIInChI=1S/C11H11I/c1-3-4-7-10-8-5-6-9(2)11(10)12/h1,5-6,8H,4,7H2,2H3
InChIKeyLMKYUJFMOMDYGD-UHFFFAOYSA-N
MW270.11 g/mol
LogP3.17
Rot. Bonds2

About 1-but-3-ynyl-2-iodo-3-methylbenzene

1-but-3-ynyl-2-iodo-3-methylbenzene (PubChem CID 134897969) has the molecular formula C11H11I and a molecular weight of 270.11 g/mol. Its IUPAC name is 1-but-3-ynyl-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-2-iodo-3-methylbenzene
PubChem CID134897969
Molecular FormulaC11H11I
Molecular Weight270.11 g/mol
Exact Mass269.99
IUPAC Name1-but-3-ynyl-2-iodo-3-methylbenzene
SMILESC#CCCc1cccc(C)c1I
InChIInChI=1S/C11H11I/c1-3-4-7-10-8-5-6-9(2)11(10)12/h1,5-6,8H,4,7H2,2H3
InChIKeyLMKYUJFMOMDYGD-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 53.17
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 1-but-3-ynyl-2-iodo-3-methylbenzene 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 1-but-3-ynyl-2-iodo-3-methylbenzene?
The IUPAC name of 1-but-3-ynyl-2-iodo-3-methylbenzene (CID 134897969) is 1-but-3-ynyl-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-but-3-ynyl-2-iodo-3-methylbenzene?
The canonical SMILES for 1-but-3-ynyl-2-iodo-3-methylbenzene is C#CCCc1cccc(C)c1I.
What is the InChIKey of 1-but-3-ynyl-2-iodo-3-methylbenzene?
The InChIKey is LMKYUJFMOMDYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I/c1-3-4-7-10-8-5-6-9(2)11(10)12/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 1-but-3-ynyl-2-iodo-3-methylbenzene?
1-but-3-ynyl-2-iodo-3-methylbenzene has a molecular weight of 270.11 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2-iodo-3-methylbenzene is sourced from PubChem (CID 134897969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).