1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene

C16H18I2 — CID 159109555

IUPAC1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene
SMILESCCc1ccc(I)cc1.CCc1ccccc1I
InChIInChI=1S/2C8H9I/c1-2-7-3-5-8(9)6-4-7;1-2-7-5-3-4-6-8(7)9/h2*3-6H,2H2,1H3
InChIKeyKEHUNWBXLLXYPJ-UHFFFAOYSA-N
MW464.13 g/mol
LogP5.71
Rot. Bonds2

About 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene

1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene (PubChem CID 159109555) has the molecular formula C16H18I2 and a molecular weight of 464.13 g/mol. Its IUPAC name is 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene.

Molecular Properties

Compound Name1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene
PubChem CID159109555
Molecular FormulaC16H18I2
Molecular Weight464.13 g/mol
Exact Mass463.95
IUPAC Name1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene
SMILESCCc1ccc(I)cc1.CCc1ccccc1I
InChIInChI=1S/2C8H9I/c1-2-7-3-5-8(9)6-4-7;1-2-7-5-3-4-6-8(7)9/h2*3-6H,2H2,1H3
InChIKeyKEHUNWBXLLXYPJ-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.13
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 118066756
1-iodo-4-[(2-methylphenyl)methyl]benzene
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1-iodo-2-[(2-iodophenyl)methyl]benzene
CID 597023
1,2-diethylbenzene;hydrobromide
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ethylcyclodecapentaene
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6-(2-iodophenyl)hexan-3-one
CID 11623608

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene?
The IUPAC name of 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene (CID 159109555) is 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene.
What is the SMILES notation for 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene?
The canonical SMILES for 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene is CCc1ccc(I)cc1.CCc1ccccc1I.
What is the InChIKey of 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene?
The InChIKey is KEHUNWBXLLXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9I/c1-2-7-3-5-8(9)6-4-7;1-2-7-5-3-4-6-8(7)9/h2*3-6H,2H2,1H3.
What are the key properties of 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene?
1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene has a molecular weight of 464.13 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodobenzene;1-ethyl-4-iodobenzene is sourced from PubChem (CID 159109555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).