1,1,1,3,3,3-hexachloropropane

C3H2Cl6 — CID 19215

IUPAC1,1,1,3,3,3-hexachloropropane
SMILESClC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2
InChIKeyBBEAZDGZMVABIC-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.12
Rot. Bonds

About 1,1,1,3,3,3-hexachloropropane

1,1,1,3,3,3-hexachloropropane (PubChem CID 19215) has the molecular formula C3H2Cl6 and a molecular weight of 250.77 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexachloropropane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexachloropropane
PubChem CID19215
Molecular FormulaC3H2Cl6
Molecular Weight250.77 g/mol
Exact Mass247.83
IUPAC Name1,1,1,3,3,3-hexachloropropane
SMILESClC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2
InChIKeyBBEAZDGZMVABIC-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.12
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 1,1,1,3,3,3-hexachloropropane?
The IUPAC name of 1,1,1,3,3,3-hexachloropropane (CID 19215) is 1,1,1,3,3,3-hexachloropropane.
What is the SMILES notation for 1,1,1,3,3,3-hexachloropropane?
The canonical SMILES for 1,1,1,3,3,3-hexachloropropane is ClC(Cl)(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,3,3-hexachloropropane?
The InChIKey is BBEAZDGZMVABIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2.
What are the key properties of 1,1,1,3,3,3-hexachloropropane?
1,1,1,3,3,3-hexachloropropane has a molecular weight of 250.77 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexachloropropane is sourced from PubChem (CID 19215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).