1,3-dibromo-5-(3-iodopropyl)benzene

C9H9Br2I — CID 22613629

IUPAC1,3-dibromo-5-(3-iodopropyl)benzene
SMILESBrc1cc(Br)cc(CCCI)c1
InChIInChI=1S/C9H9Br2I/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3H2
InChIKeyCLAWBDDASOAHCP-UHFFFAOYSA-N
MW403.88 g/mol
LogP4.58
Rot. Bonds3

About 1,3-dibromo-5-(3-iodopropyl)benzene

1,3-dibromo-5-(3-iodopropyl)benzene (PubChem CID 22613629) has the molecular formula C9H9Br2I and a molecular weight of 403.88 g/mol. Its IUPAC name is 1,3-dibromo-5-(3-iodopropyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(3-iodopropyl)benzene
PubChem CID22613629
Molecular FormulaC9H9Br2I
Molecular Weight403.88 g/mol
Exact Mass401.81
IUPAC Name1,3-dibromo-5-(3-iodopropyl)benzene
SMILESBrc1cc(Br)cc(CCCI)c1
InChIInChI=1S/C9H9Br2I/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3H2
InChIKeyCLAWBDDASOAHCP-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.58
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 1,3-dibromo-5-(3-iodopropyl)benzene?
The IUPAC name of 1,3-dibromo-5-(3-iodopropyl)benzene (CID 22613629) is 1,3-dibromo-5-(3-iodopropyl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(3-iodopropyl)benzene?
The canonical SMILES for 1,3-dibromo-5-(3-iodopropyl)benzene is Brc1cc(Br)cc(CCCI)c1.
What is the InChIKey of 1,3-dibromo-5-(3-iodopropyl)benzene?
The InChIKey is CLAWBDDASOAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2I/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3H2.
What are the key properties of 1,3-dibromo-5-(3-iodopropyl)benzene?
1,3-dibromo-5-(3-iodopropyl)benzene has a molecular weight of 403.88 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(3-iodopropyl)benzene is sourced from PubChem (CID 22613629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).