1-(1-ethylcyclopropyl)-2-ethynylbenzene

C13H14 — CID 176962922

IUPAC1-(1-ethylcyclopropyl)-2-ethynylbenzene
SMILESC#Cc1ccccc1C1(CC)CC1
InChIInChI=1S/C13H14/c1-3-11-7-5-6-8-12(11)13(4-2)9-10-13/h1,5-8H,4,9-10H2,2H3
InChIKeyOJWCDAWTIJMJJZ-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.11
Rot. Bonds2

About 1-(1-ethylcyclopropyl)-2-ethynylbenzene

1-(1-ethylcyclopropyl)-2-ethynylbenzene (PubChem CID 176962922) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(1-ethylcyclopropyl)-2-ethynylbenzene.

Molecular Properties

Compound Name1-(1-ethylcyclopropyl)-2-ethynylbenzene
PubChem CID176962922
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-(1-ethylcyclopropyl)-2-ethynylbenzene
SMILESC#Cc1ccccc1C1(CC)CC1
InChIInChI=1S/C13H14/c1-3-11-7-5-6-8-12(11)13(4-2)9-10-13/h1,5-8H,4,9-10H2,2H3
InChIKeyOJWCDAWTIJMJJZ-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.11
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

1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256999
bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256998
ethane;7-ethynyl-3,3-di(propan-2-yl)-1,2-dihydroindene
CID 169145814
ethane;1-ethynyl-2-methylbenzene
CID 142087520
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
ethyl N-(2-ethynylphenyl)methanimidate
CID 101206889
(4-ethylphenyl)phosphane;1-ethynyl-2-methylbenzene
CID 142865381
1-[1-(2-ethylphenyl)cyclopropyl]-N-methylmethanamine
CID 105425246
[(15S)-15-ethyl-15-methyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium
CID 101370833
1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866
2-(2-ethynylphenyl)-9,9-dimethylfluorene
CID 153288294

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylcyclopropyl)-2-ethynylbenzene?
The IUPAC name of 1-(1-ethylcyclopropyl)-2-ethynylbenzene (CID 176962922) is 1-(1-ethylcyclopropyl)-2-ethynylbenzene.
What is the SMILES notation for 1-(1-ethylcyclopropyl)-2-ethynylbenzene?
The canonical SMILES for 1-(1-ethylcyclopropyl)-2-ethynylbenzene is C#Cc1ccccc1C1(CC)CC1.
What is the InChIKey of 1-(1-ethylcyclopropyl)-2-ethynylbenzene?
The InChIKey is OJWCDAWTIJMJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-3-11-7-5-6-8-12(11)13(4-2)9-10-13/h1,5-8H,4,9-10H2,2H3.
What are the key properties of 1-(1-ethylcyclopropyl)-2-ethynylbenzene?
1-(1-ethylcyclopropyl)-2-ethynylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclopropyl)-2-ethynylbenzene is sourced from PubChem (CID 176962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).