1-bromo-2-(3-bromoprop-1-ynyl)benzene

C9H6Br2 — CID 19973052

IUPAC1-bromo-2-(3-bromoprop-1-ynyl)benzene
SMILESBrCC#Cc1ccccc1Br
InChIInChI=1S/C9H6Br2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
InChIKeyAOMBQBHXXQGYHS-UHFFFAOYSA-N
MW273.96 g/mol
LogP3.20
Rot. Bonds

About 1-bromo-2-(3-bromoprop-1-ynyl)benzene

1-bromo-2-(3-bromoprop-1-ynyl)benzene (PubChem CID 19973052) has the molecular formula C9H6Br2 and a molecular weight of 273.96 g/mol. Its IUPAC name is 1-bromo-2-(3-bromoprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-bromoprop-1-ynyl)benzene
PubChem CID19973052
Molecular FormulaC9H6Br2
Molecular Weight273.96 g/mol
Exact Mass271.88
IUPAC Name1-bromo-2-(3-bromoprop-1-ynyl)benzene
SMILESBrCC#Cc1ccccc1Br
InChIInChI=1S/C9H6Br2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
InChIKeyAOMBQBHXXQGYHS-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.96
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-2-(3-bromoprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-2-(3-bromoprop-1-ynyl)benzene (CID 19973052) is 1-bromo-2-(3-bromoprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-2-(3-bromoprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-2-(3-bromoprop-1-ynyl)benzene is BrCC#Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3-bromoprop-1-ynyl)benzene?
The InChIKey is AOMBQBHXXQGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2.
What are the key properties of 1-bromo-2-(3-bromoprop-1-ynyl)benzene?
1-bromo-2-(3-bromoprop-1-ynyl)benzene has a molecular weight of 273.96 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-bromoprop-1-ynyl)benzene is sourced from PubChem (CID 19973052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).