1,1,4-trichloropent-1-en-3-one

C5H5Cl3O — CID 53243677

IUPAC1,1,4-trichloropent-1-en-3-one
SMILESCC(Cl)C(=O)C=C(Cl)Cl
InChIInChI=1S/C5H5Cl3O/c1-3(6)4(9)2-5(7)8/h2-3H,1H3
InChIKeyCVEWVJQXEHVRQK-UHFFFAOYSA-N
MW187.45 g/mol
LogP2.50
Rot. Bonds2

About 1,1,4-trichloropent-1-en-3-one

1,1,4-trichloropent-1-en-3-one (PubChem CID 53243677) has the molecular formula C5H5Cl3O and a molecular weight of 187.45 g/mol. Its IUPAC name is 1,1,4-trichloropent-1-en-3-one.

Molecular Properties

Compound Name1,1,4-trichloropent-1-en-3-one
PubChem CID53243677
Molecular FormulaC5H5Cl3O
Molecular Weight187.45 g/mol
Exact Mass185.94
IUPAC Name1,1,4-trichloropent-1-en-3-one
SMILESCC(Cl)C(=O)C=C(Cl)Cl
InChIInChI=1S/C5H5Cl3O/c1-3(6)4(9)2-5(7)8/h2-3H,1H3
InChIKeyCVEWVJQXEHVRQK-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trichloropent-1-en-3-one?
The IUPAC name of 1,1,4-trichloropent-1-en-3-one (CID 53243677) is 1,1,4-trichloropent-1-en-3-one.
What is the SMILES notation for 1,1,4-trichloropent-1-en-3-one?
The canonical SMILES for 1,1,4-trichloropent-1-en-3-one is CC(Cl)C(=O)C=C(Cl)Cl.
What is the InChIKey of 1,1,4-trichloropent-1-en-3-one?
The InChIKey is CVEWVJQXEHVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O/c1-3(6)4(9)2-5(7)8/h2-3H,1H3.
What are the key properties of 1,1,4-trichloropent-1-en-3-one?
1,1,4-trichloropent-1-en-3-one has a molecular weight of 187.45 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichloropent-1-en-3-one is sourced from PubChem (CID 53243677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).