2-iodoethylbenzene

C8H9I — CID 28503

IUPAC2-iodoethylbenzene
SMILESICCc1ccccc1
InChIInChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyKVTHPKXDLVYNCH-UHFFFAOYSA-N
MW232.06 g/mol
LogP2.66
Rot. Bonds2

About 2-iodoethylbenzene

2-iodoethylbenzene (PubChem CID 28503) has the molecular formula C8H9I and a molecular weight of 232.06 g/mol. Its IUPAC name is 2-iodoethylbenzene.

Molecular Properties

Compound Name2-iodoethylbenzene
PubChem CID28503
Molecular FormulaC8H9I
Molecular Weight232.06 g/mol
Exact Mass231.97
IUPAC Name2-iodoethylbenzene
SMILESICCc1ccccc1
InChIInChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyKVTHPKXDLVYNCH-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethylbenzene?
The IUPAC name of 2-iodoethylbenzene (CID 28503) is 2-iodoethylbenzene.
What is the SMILES notation for 2-iodoethylbenzene?
The canonical SMILES for 2-iodoethylbenzene is ICCc1ccccc1.
What is the InChIKey of 2-iodoethylbenzene?
The InChIKey is KVTHPKXDLVYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-iodoethylbenzene?
2-iodoethylbenzene has a molecular weight of 232.06 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethylbenzene is sourced from PubChem (CID 28503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).