2-(1-chlorocyclopropyl)ethynylbenzene

C11H9Cl — CID 15744343

IUPAC2-(1-chlorocyclopropyl)ethynylbenzene
SMILESClC1(C#Cc2ccccc2)CC1
InChIInChI=1S/C11H9Cl/c12-11(8-9-11)7-6-10-4-2-1-3-5-10/h1-5H,8-9H2
InChIKeyOOUVICHDIVKPCS-UHFFFAOYSA-N
MW176.65 g/mol
LogP2.81
Rot. Bonds

About 2-(1-chlorocyclopropyl)ethynylbenzene

2-(1-chlorocyclopropyl)ethynylbenzene (PubChem CID 15744343) has the molecular formula C11H9Cl and a molecular weight of 176.65 g/mol. Its IUPAC name is 2-(1-chlorocyclopropyl)ethynylbenzene.

Molecular Properties

Compound Name2-(1-chlorocyclopropyl)ethynylbenzene
PubChem CID15744343
Molecular FormulaC11H9Cl
Molecular Weight176.65 g/mol
Exact Mass176.04
IUPAC Name2-(1-chlorocyclopropyl)ethynylbenzene
SMILESClC1(C#Cc2ccccc2)CC1
InChIInChI=1S/C11H9Cl/c12-11(8-9-11)7-6-10-4-2-1-3-5-10/h1-5H,8-9H2
InChIKeyOOUVICHDIVKPCS-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
CID 14321527
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
CID 51370402
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
CID 102309455
1-benzyl-2,2-bis(2-phenylethynyl)pyrrolidine
CID 164666404
2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane
CID 10517045
(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one
CID 158919384
1-benzyl-4-(2-phenylethynyl)piperidin-4-ol;hydrochloride
CID 171669346
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclopropyl)ethynylbenzene?
The IUPAC name of 2-(1-chlorocyclopropyl)ethynylbenzene (CID 15744343) is 2-(1-chlorocyclopropyl)ethynylbenzene.
What is the SMILES notation for 2-(1-chlorocyclopropyl)ethynylbenzene?
The canonical SMILES for 2-(1-chlorocyclopropyl)ethynylbenzene is ClC1(C#Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-chlorocyclopropyl)ethynylbenzene?
The InChIKey is OOUVICHDIVKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl/c12-11(8-9-11)7-6-10-4-2-1-3-5-10/h1-5H,8-9H2.
What are the key properties of 2-(1-chlorocyclopropyl)ethynylbenzene?
2-(1-chlorocyclopropyl)ethynylbenzene has a molecular weight of 176.65 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclopropyl)ethynylbenzene is sourced from PubChem (CID 15744343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).