ethynylcyclobutadiene

C6H4 — CID 102253243

IUPACethynylcyclobutadiene
SMILESC#CC1=CC=C1
InChIInChI=1S/C6H4/c1-2-6-4-3-5-6/h1,3-5H
InChIKeyXFHXCHFBSJDBGT-UHFFFAOYSA-N
MW76.10 g/mol
LogP1.12
Rot. Bonds

About ethynylcyclobutadiene

ethynylcyclobutadiene (PubChem CID 102253243) has the molecular formula C6H4 and a molecular weight of 76.10 g/mol. Its IUPAC name is ethynylcyclobutadiene.

Molecular Properties

Compound Nameethynylcyclobutadiene
PubChem CID102253243
Molecular FormulaC6H4
Molecular Weight76.10 g/mol
Exact Mass76.03
IUPAC Nameethynylcyclobutadiene
SMILESC#CC1=CC=C1
InChIInChI=1S/C6H4/c1-2-6-4-3-5-6/h1,3-5H
InChIKeyXFHXCHFBSJDBGT-UHFFFAOYSA-N
XLogP1.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.10
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-Cyclopentadiene, 5-ethynyl-
CID 11985231
Ethynylcyclopentadiene
CID 12077721
2-Ethynylcyclopentadiene
CID 15347748
1-Ethenylcyclobuta-1,3-diene
CID 71380677
2-Methylhexa-1,3-dien-5-yne
CID 91427979
(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 177135494
6-Ethynylfulvene
CID 85776496
Hepta-1,3-dien-6-yne
CID 86018330
1,3-Diethynylcyclobuta-1,3-diene
CID 90925138
7-Methylidenecyclohepta-1,3-dien-5-yne
CID 91074023
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031

Frequently Asked Questions

What is the IUPAC name of ethynylcyclobutadiene?
The IUPAC name of ethynylcyclobutadiene (CID 102253243) is ethynylcyclobutadiene.
What is the SMILES notation for ethynylcyclobutadiene?
The canonical SMILES for ethynylcyclobutadiene is C#CC1=CC=C1.
What is the InChIKey of ethynylcyclobutadiene?
The InChIKey is XFHXCHFBSJDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4/c1-2-6-4-3-5-6/h1,3-5H.
What are the key properties of ethynylcyclobutadiene?
ethynylcyclobutadiene has a molecular weight of 76.10 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylcyclobutadiene is sourced from PubChem (CID 102253243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).