3-(bromomethyl)-1-iodo-2,4-dimethylbenzene

C9H10BrI — CID 171015860

IUPAC3-(bromomethyl)-1-iodo-2,4-dimethylbenzene
SMILESCc1ccc(I)c(C)c1CBr
InChIInChI=1S/C9H10BrI/c1-6-3-4-9(11)7(2)8(6)5-10/h3-4H,5H2,1-2H3
InChIKeyJINNQNYHMMXTMA-UHFFFAOYSA-N
MW324.99 g/mol
LogP3.80
Rot. Bonds1

About 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene

3-(bromomethyl)-1-iodo-2,4-dimethylbenzene (PubChem CID 171015860) has the molecular formula C9H10BrI and a molecular weight of 324.99 g/mol. Its IUPAC name is 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene.

Molecular Properties

Compound Name3-(bromomethyl)-1-iodo-2,4-dimethylbenzene
PubChem CID171015860
Molecular FormulaC9H10BrI
Molecular Weight324.99 g/mol
Exact Mass323.90
IUPAC Name3-(bromomethyl)-1-iodo-2,4-dimethylbenzene
SMILESCc1ccc(I)c(C)c1CBr
InChIInChI=1S/C9H10BrI/c1-6-3-4-9(11)7(2)8(6)5-10/h3-4H,5H2,1-2H3
InChIKeyJINNQNYHMMXTMA-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.99
LogP ≤ 53.80
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 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene?
The IUPAC name of 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene (CID 171015860) is 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene.
What is the SMILES notation for 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene?
The canonical SMILES for 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene is Cc1ccc(I)c(C)c1CBr.
What is the InChIKey of 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene?
The InChIKey is JINNQNYHMMXTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrI/c1-6-3-4-9(11)7(2)8(6)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene?
3-(bromomethyl)-1-iodo-2,4-dimethylbenzene has a molecular weight of 324.99 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-iodo-2,4-dimethylbenzene is sourced from PubChem (CID 171015860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).