Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene

C8H6 — CID 22287610

IUPACacetylene;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#C.C1=CC2=CC=C21
InChIInChI=1S/C6H4.C2H2/c1-2-6-4-3-5(1)6;1-2/h1-4H;1-2H
InChIKeyKKIIZBFKXKKDDU-UHFFFAOYSA-N
MW102.13 g/mol
LogP—
Rot. Bonds

About Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene

Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 22287610) has the molecular formula C8H6 and a molecular weight of 102.13 g/mol. Its IUPAC name is acetylene;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound NameAcetylene;bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID22287610
Molecular FormulaC8H6
Molecular Weight102.13 g/mol
Exact Mass102.05
IUPAC Nameacetylene;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#C.C1=CC2=CC=C21
InChIInChI=1S/C6H4.C2H2/c1-2-6-4-3-5(1)6;1-2/h1-4H;1-2H
InChIKeyKKIIZBFKXKKDDU-UHFFFAOYSA-N
XLogP—
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity56

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
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

Benzylidenecyclobutane
CID 10975609
2-Phenylbicyclo[1.1.1]pentane
CID 11051794
Acetylene;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174890526
Bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite
CID 18183251
CID 18407184
CID 18407184
Bicyclo[2.2.0]hexa-1,3,5-triene;formaldehyde
CID 19006641
Acetonitrile;bicyclo[2.2.0]hexa-1,3,5-triene
CID 20200551
Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane
CID 20541574
Bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid
CID 21113416
Bicyclo[2.2.0]hexa-1,3,5-triene;1-chloroprop-1-yne
CID 21251725
CID 21611839
CID 21611839
Bicyclo[2.2.0]hexa-1,3,5-triene;ethene
CID 21852571

Frequently Asked Questions

What is the IUPAC name of Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene (CID 22287610) is acetylene;bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene is C#C.C1=CC2=CC=C21.
What is the InChIKey of Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is KKIIZBFKXKKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H2/c1-2-6-4-3-5(1)6;1-2/h1-4H;1-2H.
What are the key properties of Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene?
Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 102.13 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Acetylene;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 22287610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).