1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene

C12H14BrI — CID 65476338

IUPAC1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
SMILESBrC(CCc1ccc(I)cc1)C1CC1
InChIInChI=1S/C12H14BrI/c13-12(10-4-5-10)8-3-9-1-6-11(14)7-2-9/h1-2,6-7,10,12H,3-5,8H2
InChIKeyCRZCGGYJIDCNBZ-UHFFFAOYSA-N
MW365.05 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene

1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene (PubChem CID 65476338) has the molecular formula C12H14BrI and a molecular weight of 365.05 g/mol. Its IUPAC name is 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
PubChem CID65476338
Molecular FormulaC12H14BrI
Molecular Weight365.05 g/mol
Exact Mass363.93
IUPAC Name1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
SMILESBrC(CCc1ccc(I)cc1)C1CC1
InChIInChI=1S/C12H14BrI/c13-12(10-4-5-10)8-3-9-1-6-11(14)7-2-9/h1-2,6-7,10,12H,3-5,8H2
InChIKeyCRZCGGYJIDCNBZ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.05
LogP ≤ 54.40
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-bromo-3-cyclopropylpropyl)-4-iodobenzene?
The IUPAC name of 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene (CID 65476338) is 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene.
What is the SMILES notation for 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene?
The canonical SMILES for 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene is BrC(CCc1ccc(I)cc1)C1CC1.
What is the InChIKey of 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene?
The InChIKey is CRZCGGYJIDCNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrI/c13-12(10-4-5-10)8-3-9-1-6-11(14)7-2-9/h1-2,6-7,10,12H,3-5,8H2.
What are the key properties of 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene?
1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene has a molecular weight of 365.05 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene is sourced from PubChem (CID 65476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).