2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene

C10H8 — CID 23374754

IUPAC2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC#Cc1cccc2c1CC2
InChIInChI=1S/C10H8/c1-2-8-4-3-5-9-6-7-10(8)9/h1,3-5H,6-7H2
InChIKeyXFOGMLRNRWPDOY-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.77
Rot. Bonds

About 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene

2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 23374754) has the molecular formula C10H8 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID23374754
Molecular FormulaC10H8
Molecular Weight128.17 g/mol
Exact Mass128.06
IUPAC Name2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC#Cc1cccc2c1CC2
InChIInChI=1S/C10H8/c1-2-8-4-3-5-9-6-7-10(8)9/h1,3-5H,6-7H2
InChIKeyXFOGMLRNRWPDOY-UHFFFAOYSA-N
XLogP1.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.77
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

(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 101345428
7-ethynyl-2,3-dihydro-1-benzofuran
CID 114746798
5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
CID 21414823
ethane;4,5,9,10-tetrahydropyrene
CID 157285426
ethane;7-ethynyl-3,3-di(propan-2-yl)-1,2-dihydroindene
CID 169145814
2-ethynylbenzonitrile
CID 11116074
5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile
CID 23337068
bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbaldehyde
CID 10855492
5,6,11,12-tetraethynyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 11483532
1,2-bis(2-ethynylphenyl)-9H-fluorene
CID 139911372
2-(2-bromoethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 170559962
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786

Frequently Asked Questions

What is the IUPAC name of 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 23374754) is 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene is C#Cc1cccc2c1CC2.
What is the InChIKey of 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is XFOGMLRNRWPDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8/c1-2-8-4-3-5-9-6-7-10(8)9/h1,3-5H,6-7H2.
What are the key properties of 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene?
2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 128.17 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 23374754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).