1-(chloromethyl)-3-iodo-2,5-dimethylbenzene

C9H10ClI — CID 171015760

IUPAC1-(chloromethyl)-3-iodo-2,5-dimethylbenzene
SMILESCc1cc(I)c(C)c(CCl)c1
InChIInChI=1S/C9H10ClI/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4H,5H2,1-2H3
InChIKeyIOZKWTGVLBRHNU-UHFFFAOYSA-N
MW280.54 g/mol
LogP3.65
Rot. Bonds1

About 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene

1-(chloromethyl)-3-iodo-2,5-dimethylbenzene (PubChem CID 171015760) has the molecular formula C9H10ClI and a molecular weight of 280.54 g/mol. Its IUPAC name is 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-iodo-2,5-dimethylbenzene
PubChem CID171015760
Molecular FormulaC9H10ClI
Molecular Weight280.54 g/mol
Exact Mass279.95
IUPAC Name1-(chloromethyl)-3-iodo-2,5-dimethylbenzene
SMILESCc1cc(I)c(C)c(CCl)c1
InChIInChI=1S/C9H10ClI/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4H,5H2,1-2H3
InChIKeyIOZKWTGVLBRHNU-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.54
LogP ≤ 53.65
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'}

Analyze 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene?
The IUPAC name of 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene (CID 171015760) is 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene is Cc1cc(I)c(C)c(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene?
The InChIKey is IOZKWTGVLBRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClI/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4H,5H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene?
1-(chloromethyl)-3-iodo-2,5-dimethylbenzene has a molecular weight of 280.54 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-iodo-2,5-dimethylbenzene is sourced from PubChem (CID 171015760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).