ethynylbenzene

C8H6 — CID 10821

IUPACethynylbenzene
SMILESC#Cc1ccccc1
InChIInChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKeyUEXCJVNBTNXOEH-UHFFFAOYSA-N
MW102.14 g/mol
LogP1.67
Rot. Bonds

About ethynylbenzene

ethynylbenzene (PubChem CID 10821) has the molecular formula C8H6 and a molecular weight of 102.14 g/mol. Its IUPAC name is ethynylbenzene.

Molecular Properties

Compound Nameethynylbenzene
PubChem CID10821
Molecular FormulaC8H6
Molecular Weight102.14 g/mol
Exact Mass102.05
IUPAC Nameethynylbenzene
SMILESC#Cc1ccccc1
InChIInChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKeyUEXCJVNBTNXOEH-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 51.67
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 ethynylbenzene?
The IUPAC name of ethynylbenzene (CID 10821) is ethynylbenzene.
What is the SMILES notation for ethynylbenzene?
The canonical SMILES for ethynylbenzene is C#Cc1ccccc1.
What is the InChIKey of ethynylbenzene?
The InChIKey is UEXCJVNBTNXOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H.
What are the key properties of ethynylbenzene?
ethynylbenzene has a molecular weight of 102.14 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene is sourced from PubChem (CID 10821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).