(5-ethynylcyclopenta-1,3-dien-1-yl)benzene

C13H10 — CID 172765009

IUPAC(5-ethynylcyclopenta-1,3-dien-1-yl)benzene
SMILESC#CC1C=CC=C1c1ccccc1
InChIInChI=1S/C13H10/c1-2-11-9-6-10-13(11)12-7-4-3-5-8-12/h1,3-11H
InChIKeyMGEAQDKGUYKSEC-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.89
Rot. Bonds1

About (5-ethynylcyclopenta-1,3-dien-1-yl)benzene

(5-ethynylcyclopenta-1,3-dien-1-yl)benzene (PubChem CID 172765009) has the molecular formula C13H10 and a molecular weight of 166.22 g/mol. Its IUPAC name is (5-ethynylcyclopenta-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name(5-ethynylcyclopenta-1,3-dien-1-yl)benzene
PubChem CID172765009
Molecular FormulaC13H10
Molecular Weight166.22 g/mol
Exact Mass166.08
IUPAC Name(5-ethynylcyclopenta-1,3-dien-1-yl)benzene
SMILESC#CC1C=CC=C1c1ccccc1
InChIInChI=1S/C13H10/c1-2-11-9-6-10-13(11)12-7-4-3-5-8-12/h1,3-11H
InChIKeyMGEAQDKGUYKSEC-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5-ethynylcyclopenta-1,3-dien-1-yl)benzene 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

(5-propan-2-ylcyclopenta-1,3-dien-1-yl)benzene
CID 175483220
1-ethynyl-3-phenyl-1H-indene
CID 142456499
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;ethynylphosphane
CID 159292728
(3,5-dimethylphenyl)-dimethyl-(2-phenylcyclopenta-2,4-dien-1-yl)silane
CID 173384079
9-tert-butyl-1-phenyl-4a,9b-dihydrodibenzothiophene
CID 168811507
(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
cyclobutadienylbenzene
CID 86042442
2,3-diphenyl-2H-thiopyran
CID 154137759
acetylene;1,1'-biphenyl
CID 161077140
[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene
CID 135075392
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of (5-ethynylcyclopenta-1,3-dien-1-yl)benzene?
The IUPAC name of (5-ethynylcyclopenta-1,3-dien-1-yl)benzene (CID 172765009) is (5-ethynylcyclopenta-1,3-dien-1-yl)benzene.
What is the SMILES notation for (5-ethynylcyclopenta-1,3-dien-1-yl)benzene?
The canonical SMILES for (5-ethynylcyclopenta-1,3-dien-1-yl)benzene is C#CC1C=CC=C1c1ccccc1.
What is the InChIKey of (5-ethynylcyclopenta-1,3-dien-1-yl)benzene?
The InChIKey is MGEAQDKGUYKSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10/c1-2-11-9-6-10-13(11)12-7-4-3-5-8-12/h1,3-11H.
What are the key properties of (5-ethynylcyclopenta-1,3-dien-1-yl)benzene?
(5-ethynylcyclopenta-1,3-dien-1-yl)benzene has a molecular weight of 166.22 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylcyclopenta-1,3-dien-1-yl)benzene is sourced from PubChem (CID 172765009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).