2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene

C12H10Cl2 — CID 14321527

IUPAC2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
SMILESCC1(C#Cc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2/c1-11(9-12(11,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3
InChIKeyPOPPMZAJQFWASO-UHFFFAOYSA-N
MW225.12 g/mol
LogP3.62
Rot. Bonds

About 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene

2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene (PubChem CID 14321527) has the molecular formula C12H10Cl2 and a molecular weight of 225.12 g/mol. Its IUPAC name is 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene.

Molecular Properties

Compound Name2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
PubChem CID14321527
Molecular FormulaC12H10Cl2
Molecular Weight225.12 g/mol
Exact Mass224.02
IUPAC Name2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
SMILESCC1(C#Cc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2/c1-11(9-12(11,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3
InChIKeyPOPPMZAJQFWASO-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene?
The IUPAC name of 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene (CID 14321527) is 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene.
What is the SMILES notation for 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene?
The canonical SMILES for 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene is CC1(C#Cc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene?
The InChIKey is POPPMZAJQFWASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2/c1-11(9-12(11,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3.
What are the key properties of 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene?
2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene has a molecular weight of 225.12 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene is sourced from PubChem (CID 14321527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).