Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene

C14H15Cl — CID 20515172

IUPACbicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene
SMILESC#CC1=CC(=CC=C1)Cl.C1CC2C1CC2
InChIInChI=1S/C8H5Cl.C6H10/c1-2-7-4-3-5-8(9)6-7;1-2-6-4-3-5(1)6/h1,3-6H;5-6H,1-4H2
InChIKeyQAKSGDOFNQLMJP-UHFFFAOYSA-N
MW218.72 g/mol
LogP—
Rot. Bonds1

About Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene

Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene (PubChem CID 20515172) has the molecular formula C14H15Cl and a molecular weight of 218.72 g/mol. Its IUPAC name is bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene.

Molecular Properties

Compound NameBicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene
PubChem CID20515172
Molecular FormulaC14H15Cl
Molecular Weight218.72 g/mol
Exact Mass218.09
IUPAC Namebicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene
SMILESC#CC1=CC(=CC=C1)Cl.C1CC2C1CC2
InChIInChI=1S/C8H5Cl.C6H10/c1-2-7-4-3-5-8(9)6-7;1-2-6-4-3-5(1)6/h1,3-6H;5-6H,1-4H2
InChIKeyQAKSGDOFNQLMJP-UHFFFAOYSA-N
XLogP—
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity179

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
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-Chloro-3-ethynylbenzene
CID 123086
1-Chloro-3-(prop-2-yn-1-yl)benzene
CID 53797533
1-(But-3-yn-1-yl)-3-chlorobenzene
CID 11423778
1-Chloro-3-(2-phenylethynyl)benzene
CID 611449
3-Chlorostilbene
CID 5376090
1-Chloro-3-cyclohexylbenzene
CID 19899586
1-Chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
1-Chloro-3-(4-phenylbut-3-ynyl)benzene
CID 10776457
1-Chloro-4-(2-cyclohexylethynyl)benzene
CID 11514056
1-Chloro-3-(2-phenylethenyl)benzene
CID 611808
3,3'-Dichlorodiphenylacetylene
CID 10610475
1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene
CID 11021985

Frequently Asked Questions

What is the IUPAC name of Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene?
The IUPAC name of Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene (CID 20515172) is bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene.
What is the SMILES notation for Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene?
The canonical SMILES for Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene is C#CC1=CC(=CC=C1)Cl.C1CC2C1CC2.
What is the InChIKey of Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene?
The InChIKey is QAKSGDOFNQLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl.C6H10/c1-2-7-4-3-5-8(9)6-7;1-2-6-4-3-5(1)6/h1,3-6H;5-6H,1-4H2.
What are the key properties of Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene?
Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene has a molecular weight of 218.72 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Bicyclo[2.2.0]hexane;1-chloro-3-ethynylbenzene is sourced from PubChem (CID 20515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).