2-chloro-4-iodo-1-methylbenzene

C7H6ClI — CID 2801329

IUPAC2-chloro-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1Cl
InChIInChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChIKeyPJYASWQMTNNSSL-UHFFFAOYSA-N
MW252.48 g/mol
LogP3.25
Rot. Bonds

About 2-chloro-4-iodo-1-methylbenzene

2-chloro-4-iodo-1-methylbenzene (PubChem CID 2801329) has the molecular formula C7H6ClI and a molecular weight of 252.48 g/mol. Its IUPAC name is 2-chloro-4-iodo-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-iodo-1-methylbenzene
PubChem CID2801329
Molecular FormulaC7H6ClI
Molecular Weight252.48 g/mol
Exact Mass251.92
IUPAC Name2-chloro-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1Cl
InChIInChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChIKeyPJYASWQMTNNSSL-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.48
LogP ≤ 53.25
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 2-chloro-4-iodo-1-methylbenzene?
The IUPAC name of 2-chloro-4-iodo-1-methylbenzene (CID 2801329) is 2-chloro-4-iodo-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-iodo-1-methylbenzene?
The canonical SMILES for 2-chloro-4-iodo-1-methylbenzene is Cc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-1-methylbenzene?
The InChIKey is PJYASWQMTNNSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3.
What are the key properties of 2-chloro-4-iodo-1-methylbenzene?
2-chloro-4-iodo-1-methylbenzene has a molecular weight of 252.48 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-1-methylbenzene is sourced from PubChem (CID 2801329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).