1,1,1-trichlorohexa-2,3-diene

C6H7Cl3 — CID 119097671

IUPAC1,1,1-trichlorohexa-2,3-diene
SMILESCCC=C=CC(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3/c1-2-3-4-5-6(7,8)9/h3,5H,2H2,1H3
InChIKeyJDAFMDGYWVAZDD-UHFFFAOYSA-N
MW185.48 g/mol
LogP3.48
Rot. Bonds1

About 1,1,1-trichlorohexa-2,3-diene

1,1,1-trichlorohexa-2,3-diene (PubChem CID 119097671) has the molecular formula C6H7Cl3 and a molecular weight of 185.48 g/mol. Its IUPAC name is 1,1,1-trichlorohexa-2,3-diene.

Molecular Properties

Compound Name1,1,1-trichlorohexa-2,3-diene
PubChem CID119097671
Molecular FormulaC6H7Cl3
Molecular Weight185.48 g/mol
Exact Mass183.96
IUPAC Name1,1,1-trichlorohexa-2,3-diene
SMILESCCC=C=CC(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3/c1-2-3-4-5-6(7,8)9/h3,5H,2H2,1H3
InChIKeyJDAFMDGYWVAZDD-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.48
LogP ≤ 53.48
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 1,1,1-trichlorohexa-2,3-diene?
The IUPAC name of 1,1,1-trichlorohexa-2,3-diene (CID 119097671) is 1,1,1-trichlorohexa-2,3-diene.
What is the SMILES notation for 1,1,1-trichlorohexa-2,3-diene?
The canonical SMILES for 1,1,1-trichlorohexa-2,3-diene is CCC=C=CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorohexa-2,3-diene?
The InChIKey is JDAFMDGYWVAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3/c1-2-3-4-5-6(7,8)9/h3,5H,2H2,1H3.
What are the key properties of 1,1,1-trichlorohexa-2,3-diene?
1,1,1-trichlorohexa-2,3-diene has a molecular weight of 185.48 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorohexa-2,3-diene is sourced from PubChem (CID 119097671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).