1-bromo-3-(3-iodoprop-1-ynyl)benzene

C9H6BrI — CID 91874993

IUPAC1-bromo-3-(3-iodoprop-1-ynyl)benzene
SMILESBrc1cccc(C#CCI)c1
InChIInChI=1S/C9H6BrI/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,6H2
InChIKeyCNJGINKINMDTJU-UHFFFAOYSA-N
MW320.96 g/mol
LogP3.24
Rot. Bonds

About 1-bromo-3-(3-iodoprop-1-ynyl)benzene

1-bromo-3-(3-iodoprop-1-ynyl)benzene (PubChem CID 91874993) has the molecular formula C9H6BrI and a molecular weight of 320.96 g/mol. Its IUPAC name is 1-bromo-3-(3-iodoprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-iodoprop-1-ynyl)benzene
PubChem CID91874993
Molecular FormulaC9H6BrI
Molecular Weight320.96 g/mol
Exact Mass319.87
IUPAC Name1-bromo-3-(3-iodoprop-1-ynyl)benzene
SMILESBrc1cccc(C#CCI)c1
InChIInChI=1S/C9H6BrI/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,6H2
InChIKeyCNJGINKINMDTJU-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.96
LogP ≤ 53.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-iodoprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-3-(3-iodoprop-1-ynyl)benzene (CID 91874993) is 1-bromo-3-(3-iodoprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-iodoprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-3-(3-iodoprop-1-ynyl)benzene is Brc1cccc(C#CCI)c1.
What is the InChIKey of 1-bromo-3-(3-iodoprop-1-ynyl)benzene?
The InChIKey is CNJGINKINMDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrI/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,6H2.
What are the key properties of 1-bromo-3-(3-iodoprop-1-ynyl)benzene?
1-bromo-3-(3-iodoprop-1-ynyl)benzene has a molecular weight of 320.96 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-iodoprop-1-ynyl)benzene is sourced from PubChem (CID 91874993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).