1,2,5-tribromo-3-ethynylbenzene

C8H3Br3 — CID 150426377

IUPAC1,2,5-tribromo-3-ethynylbenzene
SMILESC#Cc1cc(Br)cc(Br)c1Br
InChIInChI=1S/C8H3Br3/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H
InChIKeyHIVQPZYEUZNPKX-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.96
Rot. Bonds

About 1,2,5-tribromo-3-ethynylbenzene

1,2,5-tribromo-3-ethynylbenzene (PubChem CID 150426377) has the molecular formula C8H3Br3 and a molecular weight of 338.82 g/mol. Its IUPAC name is 1,2,5-tribromo-3-ethynylbenzene.

Molecular Properties

Compound Name1,2,5-tribromo-3-ethynylbenzene
PubChem CID150426377
Molecular FormulaC8H3Br3
Molecular Weight338.82 g/mol
Exact Mass335.78
IUPAC Name1,2,5-tribromo-3-ethynylbenzene
SMILESC#Cc1cc(Br)cc(Br)c1Br
InChIInChI=1S/C8H3Br3/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H
InChIKeyHIVQPZYEUZNPKX-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-tribromo-3-ethynylbenzene?
The IUPAC name of 1,2,5-tribromo-3-ethynylbenzene (CID 150426377) is 1,2,5-tribromo-3-ethynylbenzene.
What is the SMILES notation for 1,2,5-tribromo-3-ethynylbenzene?
The canonical SMILES for 1,2,5-tribromo-3-ethynylbenzene is C#Cc1cc(Br)cc(Br)c1Br.
What is the InChIKey of 1,2,5-tribromo-3-ethynylbenzene?
The InChIKey is HIVQPZYEUZNPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br3/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H.
What are the key properties of 1,2,5-tribromo-3-ethynylbenzene?
1,2,5-tribromo-3-ethynylbenzene has a molecular weight of 338.82 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-tribromo-3-ethynylbenzene is sourced from PubChem (CID 150426377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).