1-ethyl-2-iodo-3-methylbenzene

C9H11I — CID 2734195

IUPAC1-ethyl-2-iodo-3-methylbenzene
SMILESCCc1cccc(C)c1I
InChIInChI=1S/C9H11I/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3H2,1-2H3
InChIKeyPCSPENCTMKMGFE-UHFFFAOYSA-N
MW246.09 g/mol
LogP3.16
Rot. Bonds1

About 1-ethyl-2-iodo-3-methylbenzene

1-ethyl-2-iodo-3-methylbenzene (PubChem CID 2734195) has the molecular formula C9H11I and a molecular weight of 246.09 g/mol. Its IUPAC name is 1-ethyl-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-ethyl-2-iodo-3-methylbenzene
PubChem CID2734195
Molecular FormulaC9H11I
Molecular Weight246.09 g/mol
Exact Mass245.99
IUPAC Name1-ethyl-2-iodo-3-methylbenzene
SMILESCCc1cccc(C)c1I
InChIInChI=1S/C9H11I/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3H2,1-2H3
InChIKeyPCSPENCTMKMGFE-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodo-3-methylbenzene?
The IUPAC name of 1-ethyl-2-iodo-3-methylbenzene (CID 2734195) is 1-ethyl-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-ethyl-2-iodo-3-methylbenzene?
The canonical SMILES for 1-ethyl-2-iodo-3-methylbenzene is CCc1cccc(C)c1I.
What is the InChIKey of 1-ethyl-2-iodo-3-methylbenzene?
The InChIKey is PCSPENCTMKMGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11I/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-iodo-3-methylbenzene?
1-ethyl-2-iodo-3-methylbenzene has a molecular weight of 246.09 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodo-3-methylbenzene is sourced from PubChem (CID 2734195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).