2-bromo-1-(3-chloropropyl)-3-iodobenzene

C9H9BrClI — CID 118990354

IUPAC2-bromo-1-(3-chloropropyl)-3-iodobenzene
SMILESClCCCc1cccc(I)c1Br
InChIInChI=1S/C9H9BrClI/c10-9-7(4-2-6-11)3-1-5-8(9)12/h1,3,5H,2,4,6H2
InChIKeyYDSZTUHJLDGKON-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.23
Rot. Bonds3

About 2-bromo-1-(3-chloropropyl)-3-iodobenzene

2-bromo-1-(3-chloropropyl)-3-iodobenzene (PubChem CID 118990354) has the molecular formula C9H9BrClI and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-bromo-1-(3-chloropropyl)-3-iodobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-chloropropyl)-3-iodobenzene
PubChem CID118990354
Molecular FormulaC9H9BrClI
Molecular Weight359.43 g/mol
Exact Mass357.86
IUPAC Name2-bromo-1-(3-chloropropyl)-3-iodobenzene
SMILESClCCCc1cccc(I)c1Br
InChIInChI=1S/C9H9BrClI/c10-9-7(4-2-6-11)3-1-5-8(9)12/h1,3,5H,2,4,6H2
InChIKeyYDSZTUHJLDGKON-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.23
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 2-bromo-1-(3-chloropropyl)-3-iodobenzene?
The IUPAC name of 2-bromo-1-(3-chloropropyl)-3-iodobenzene (CID 118990354) is 2-bromo-1-(3-chloropropyl)-3-iodobenzene.
What is the SMILES notation for 2-bromo-1-(3-chloropropyl)-3-iodobenzene?
The canonical SMILES for 2-bromo-1-(3-chloropropyl)-3-iodobenzene is ClCCCc1cccc(I)c1Br.
What is the InChIKey of 2-bromo-1-(3-chloropropyl)-3-iodobenzene?
The InChIKey is YDSZTUHJLDGKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClI/c10-9-7(4-2-6-11)3-1-5-8(9)12/h1,3,5H,2,4,6H2.
What are the key properties of 2-bromo-1-(3-chloropropyl)-3-iodobenzene?
2-bromo-1-(3-chloropropyl)-3-iodobenzene has a molecular weight of 359.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-chloropropyl)-3-iodobenzene is sourced from PubChem (CID 118990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).