1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene

C13H10 — CID 101449090

IUPAC1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene
SMILESC#Cc1ccc(C2=CC=CC2)cc1
InChIInChI=1S/C13H10/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-5,7-10H,6H2
InChIKeyIMLFTXLQBYUDFP-UHFFFAOYSA-N
MW166.22 g/mol
LogP3.01
Rot. Bonds1

About 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene

1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene (PubChem CID 101449090) has the molecular formula C13H10 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene
PubChem CID101449090
Molecular FormulaC13H10
Molecular Weight166.22 g/mol
Exact Mass166.08
IUPAC Name1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene
SMILESC#Cc1ccc(C2=CC=CC2)cc1
InChIInChI=1S/C13H10/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-5,7-10H,6H2
InChIKeyIMLFTXLQBYUDFP-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
(4-cyclopenta-1,3-dien-1-ylphenyl)-diphenylphosphane
CID 122378027
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;nickel(2+)
CID 21161619
lithium;1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;hydride
CID 173293173
tetrakis(cyclododecane);1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene
CID 174520599
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 101491544
CID 45277272
CID 45277272
2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile
CID 102525411
2-[4-(4-cyclopenta-1,3-dien-1-ylphenyl)phenyl]-1-methylimidazole-4,5-dicarbonitrile
CID 102525418
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;methanetriol
CID 174485251
1-ethynyl-4-methylbenzene;formaldehyde;methane
CID 143289915

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene (CID 101449090) is 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene is C#Cc1ccc(C2=CC=CC2)cc1.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene?
The InChIKey is IMLFTXLQBYUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-5,7-10H,6H2.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene?
1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene has a molecular weight of 166.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-4-ethynylbenzene is sourced from PubChem (CID 101449090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).