1-(2-iodoethynyl)-4-methylbenzene

C9H7I — CID 10868446

IUPAC1-(2-iodoethynyl)-4-methylbenzene
SMILESCc1ccc(C#CI)cc1
InChIInChI=1S/C9H7I/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,1H3
InChIKeyIWVHHJABVBKPQY-UHFFFAOYSA-N
MW242.06 g/mol
LogP2.74
Rot. Bonds

About 1-(2-iodoethynyl)-4-methylbenzene

1-(2-iodoethynyl)-4-methylbenzene (PubChem CID 10868446) has the molecular formula C9H7I and a molecular weight of 242.06 g/mol. Its IUPAC name is 1-(2-iodoethynyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-iodoethynyl)-4-methylbenzene
PubChem CID10868446
Molecular FormulaC9H7I
Molecular Weight242.06 g/mol
Exact Mass241.96
IUPAC Name1-(2-iodoethynyl)-4-methylbenzene
SMILESCc1ccc(C#CI)cc1
InChIInChI=1S/C9H7I/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,1H3
InChIKeyIWVHHJABVBKPQY-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoethynyl)-4-methylbenzene?
The IUPAC name of 1-(2-iodoethynyl)-4-methylbenzene (CID 10868446) is 1-(2-iodoethynyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-iodoethynyl)-4-methylbenzene?
The canonical SMILES for 1-(2-iodoethynyl)-4-methylbenzene is Cc1ccc(C#CI)cc1.
What is the InChIKey of 1-(2-iodoethynyl)-4-methylbenzene?
The InChIKey is IWVHHJABVBKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,1H3.
What are the key properties of 1-(2-iodoethynyl)-4-methylbenzene?
1-(2-iodoethynyl)-4-methylbenzene has a molecular weight of 242.06 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethynyl)-4-methylbenzene is sourced from PubChem (CID 10868446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).