1-(2-cyclopropylethynyl)-2-ethylbenzene

C13H14 — CID 130055738

IUPAC1-(2-cyclopropylethynyl)-2-ethylbenzene
SMILESCCc1ccccc1C#CC1CC1
InChIInChI=1S/C13H14/c1-2-12-5-3-4-6-13(12)10-9-11-7-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyGPVLMMOCCJJKGT-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.01
Rot. Bonds1

About 1-(2-cyclopropylethynyl)-2-ethylbenzene

1-(2-cyclopropylethynyl)-2-ethylbenzene (PubChem CID 130055738) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(2-cyclopropylethynyl)-2-ethylbenzene.

Molecular Properties

Compound Name1-(2-cyclopropylethynyl)-2-ethylbenzene
PubChem CID130055738
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-(2-cyclopropylethynyl)-2-ethylbenzene
SMILESCCc1ccccc1C#CC1CC1
InChIInChI=1S/C13H14/c1-2-12-5-3-4-6-13(12)10-9-11-7-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyGPVLMMOCCJJKGT-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 ≤ 500170.25
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-(2-cyclopropylethynyl)-2-ethylbenzene 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

2-[2-(2-ethylphenyl)ethynyl]oxolane
CID 102141444
1-ethyl-2-[2-[2-(methoxymethyl)phenyl]ethynyl]benzene
CID 139455003
1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
CID 91875161
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
1,2-diethylbenzene;1,4-dimethylcyclohexane
CID 142228373
2-(2-cyclohexylethynyl)phenol
CID 57038623
1,2-diethylbenzene;1,2-diethylcyclohexane;ethane
CID 158142354
1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol
CID 25257539
methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 165393569
1-ethyl-4-[4-[2-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]ethynyl]phenyl]benzene
CID 161210191

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethynyl)-2-ethylbenzene?
The IUPAC name of 1-(2-cyclopropylethynyl)-2-ethylbenzene (CID 130055738) is 1-(2-cyclopropylethynyl)-2-ethylbenzene.
What is the SMILES notation for 1-(2-cyclopropylethynyl)-2-ethylbenzene?
The canonical SMILES for 1-(2-cyclopropylethynyl)-2-ethylbenzene is CCc1ccccc1C#CC1CC1.
What is the InChIKey of 1-(2-cyclopropylethynyl)-2-ethylbenzene?
The InChIKey is GPVLMMOCCJJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-2-12-5-3-4-6-13(12)10-9-11-7-8-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 1-(2-cyclopropylethynyl)-2-ethylbenzene?
1-(2-cyclopropylethynyl)-2-ethylbenzene has a molecular weight of 170.25 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-(2-cyclopropylethynyl)-2-ethylbenzene is sourced from PubChem (CID 130055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).