3,3-dichlorocyclohexyne

C6H6Cl2 — CID 88520352

IUPAC3,3-dichlorocyclohexyne
SMILESClC1(Cl)C#CCCC1
InChIInChI=1S/C6H6Cl2/c7-6(8)4-2-1-3-5-6/h1-2,4H2
InChIKeyGRPPXGCICUHAPP-UHFFFAOYSA-N
MW149.02 g/mol
LogP2.35
Rot. Bonds

About 3,3-dichlorocyclohexyne

3,3-dichlorocyclohexyne (PubChem CID 88520352) has the molecular formula C6H6Cl2 and a molecular weight of 149.02 g/mol. Its IUPAC name is 3,3-dichlorocyclohexyne.

Molecular Properties

Compound Name3,3-dichlorocyclohexyne
PubChem CID88520352
Molecular FormulaC6H6Cl2
Molecular Weight149.02 g/mol
Exact Mass147.98
IUPAC Name3,3-dichlorocyclohexyne
SMILESClC1(Cl)C#CCCC1
InChIInChI=1S/C6H6Cl2/c7-6(8)4-2-1-3-5-6/h1-2,4H2
InChIKeyGRPPXGCICUHAPP-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.02
LogP ≤ 52.35
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 3,3-dichlorocyclohexyne?
The IUPAC name of 3,3-dichlorocyclohexyne (CID 88520352) is 3,3-dichlorocyclohexyne.
What is the SMILES notation for 3,3-dichlorocyclohexyne?
The canonical SMILES for 3,3-dichlorocyclohexyne is ClC1(Cl)C#CCCC1.
What is the InChIKey of 3,3-dichlorocyclohexyne?
The InChIKey is GRPPXGCICUHAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2/c7-6(8)4-2-1-3-5-6/h1-2,4H2.
What are the key properties of 3,3-dichlorocyclohexyne?
3,3-dichlorocyclohexyne has a molecular weight of 149.02 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorocyclohexyne is sourced from PubChem (CID 88520352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).