2,6,6-trichlorocyclohexa-1,3-diene

C6H5Cl3 — CID 70445934

IUPAC2,6,6-trichlorocyclohexa-1,3-diene
SMILESClC1=CC(Cl)(Cl)CC=C1
InChIInChI=1S/C6H5Cl3/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3H2
InChIKeyTYCQLNBCQSJWGJ-UHFFFAOYSA-N
MW183.47 g/mol
LogP3.24
Rot. Bonds

About 2,6,6-trichlorocyclohexa-1,3-diene

2,6,6-trichlorocyclohexa-1,3-diene (PubChem CID 70445934) has the molecular formula C6H5Cl3 and a molecular weight of 183.47 g/mol. Its IUPAC name is 2,6,6-trichlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6,6-trichlorocyclohexa-1,3-diene
PubChem CID70445934
Molecular FormulaC6H5Cl3
Molecular Weight183.47 g/mol
Exact Mass181.95
IUPAC Name2,6,6-trichlorocyclohexa-1,3-diene
SMILESClC1=CC(Cl)(Cl)CC=C1
InChIInChI=1S/C6H5Cl3/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3H2
InChIKeyTYCQLNBCQSJWGJ-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trichlorocyclohexa-1,3-diene?
The IUPAC name of 2,6,6-trichlorocyclohexa-1,3-diene (CID 70445934) is 2,6,6-trichlorocyclohexa-1,3-diene.
What is the SMILES notation for 2,6,6-trichlorocyclohexa-1,3-diene?
The canonical SMILES for 2,6,6-trichlorocyclohexa-1,3-diene is ClC1=CC(Cl)(Cl)CC=C1.
What is the InChIKey of 2,6,6-trichlorocyclohexa-1,3-diene?
The InChIKey is TYCQLNBCQSJWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3/c7-5-2-1-3-6(8,9)4-5/h1-2,4H,3H2.
What are the key properties of 2,6,6-trichlorocyclohexa-1,3-diene?
2,6,6-trichlorocyclohexa-1,3-diene has a molecular weight of 183.47 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trichlorocyclohexa-1,3-diene is sourced from PubChem (CID 70445934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).