1,3-dibromo-5-tert-butyl-2-iodobenzene

C10H11Br2I — CID 44891190

IUPAC1,3-dibromo-5-tert-butyl-2-iodobenzene
SMILESCC(C)(C)c1cc(Br)c(I)c(Br)c1
InChIInChI=1S/C10H11Br2I/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKeyCYKKRWMEGQTKIG-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.11
Rot. Bonds

About 1,3-dibromo-5-tert-butyl-2-iodobenzene

1,3-dibromo-5-tert-butyl-2-iodobenzene (PubChem CID 44891190) has the molecular formula C10H11Br2I and a molecular weight of 417.91 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butyl-2-iodobenzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butyl-2-iodobenzene
PubChem CID44891190
Molecular FormulaC10H11Br2I
Molecular Weight417.91 g/mol
Exact Mass415.83
IUPAC Name1,3-dibromo-5-tert-butyl-2-iodobenzene
SMILESCC(C)(C)c1cc(Br)c(I)c(Br)c1
InChIInChI=1S/C10H11Br2I/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKeyCYKKRWMEGQTKIG-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-tert-butyl-2-iodobenzene?
The IUPAC name of 1,3-dibromo-5-tert-butyl-2-iodobenzene (CID 44891190) is 1,3-dibromo-5-tert-butyl-2-iodobenzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butyl-2-iodobenzene?
The canonical SMILES for 1,3-dibromo-5-tert-butyl-2-iodobenzene is CC(C)(C)c1cc(Br)c(I)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-tert-butyl-2-iodobenzene?
The InChIKey is CYKKRWMEGQTKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2I/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3.
What are the key properties of 1,3-dibromo-5-tert-butyl-2-iodobenzene?
1,3-dibromo-5-tert-butyl-2-iodobenzene has a molecular weight of 417.91 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-tert-butyl-2-iodobenzene is sourced from PubChem (CID 44891190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).