1-bromo-3-ethynylbenzene

C8H5Br — CID 11480818

IUPAC1-bromo-3-ethynylbenzene
SMILESC#Cc1cccc(Br)c1
InChIInChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKeyTZDXNFAAJNEYIO-UHFFFAOYSA-N
MW181.03 g/mol
LogP2.43
Rot. Bonds

About 1-bromo-3-ethynylbenzene

1-bromo-3-ethynylbenzene (PubChem CID 11480818) has the molecular formula C8H5Br and a molecular weight of 181.03 g/mol. Its IUPAC name is 1-bromo-3-ethynylbenzene.

Molecular Properties

Compound Name1-bromo-3-ethynylbenzene
PubChem CID11480818
Molecular FormulaC8H5Br
Molecular Weight181.03 g/mol
Exact Mass179.96
IUPAC Name1-bromo-3-ethynylbenzene
SMILESC#Cc1cccc(Br)c1
InChIInChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKeyTZDXNFAAJNEYIO-UHFFFAOYSA-N
XLogP2.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethynylbenzene?
The IUPAC name of 1-bromo-3-ethynylbenzene (CID 11480818) is 1-bromo-3-ethynylbenzene.
What is the SMILES notation for 1-bromo-3-ethynylbenzene?
The canonical SMILES for 1-bromo-3-ethynylbenzene is C#Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-ethynylbenzene?
The InChIKey is TZDXNFAAJNEYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H.
What are the key properties of 1-bromo-3-ethynylbenzene?
1-bromo-3-ethynylbenzene has a molecular weight of 181.03 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethynylbenzene is sourced from PubChem (CID 11480818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).