1,1,1-trichloropenta-3,4-dien-2-one

C5H3Cl3O — CID 10607579

IUPAC1,1,1-trichloropenta-3,4-dien-2-one
SMILESC=C=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3O/c1-2-3-4(9)5(6,7)8/h3H,1H2
InChIKeyPRAOAFXBHCTCGH-UHFFFAOYSA-N
MW185.44 g/mol
LogP2.27
Rot. Bonds1

About 1,1,1-trichloropenta-3,4-dien-2-one

1,1,1-trichloropenta-3,4-dien-2-one (PubChem CID 10607579) has the molecular formula C5H3Cl3O and a molecular weight of 185.44 g/mol. Its IUPAC name is 1,1,1-trichloropenta-3,4-dien-2-one.

Molecular Properties

Compound Name1,1,1-trichloropenta-3,4-dien-2-one
PubChem CID10607579
Molecular FormulaC5H3Cl3O
Molecular Weight185.44 g/mol
Exact Mass183.92
IUPAC Name1,1,1-trichloropenta-3,4-dien-2-one
SMILESC=C=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3O/c1-2-3-4(9)5(6,7)8/h3H,1H2
InChIKeyPRAOAFXBHCTCGH-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.44
LogP ≤ 52.27
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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Related Compounds

1,1,1-trichloro-4-hydroxybut-3-en-2-one
CID 71338879
potassium;buta-2,3-dienoic acid;hydride
CID 176540162
5-[(dimethylamino)methyl]-5-methylhepta-1,2-dien-4-one
CID 167219442
buta-2,3-dienoic acid;ethene;prop-2-enoic acid
CID 88755428
silyl buta-2,3-dienoate
CID 174913933
buta-2,3-dienoyl(carboxy)carbamic acid
CID 176532489
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261
N-prop-2-enoylbuta-2,3-dienamide
CID 87127669
azane;2,2,2-trichloroacetyl chloride
CID 174960688
1-(2-chlorophenyl)buta-2,3-dien-1-one
CID 10583489
methylsilyl buta-2,3-dienoate
CID 123240831
N-methylsulfanylbuta-2,3-dienamide
CID 176523508

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropenta-3,4-dien-2-one?
The IUPAC name of 1,1,1-trichloropenta-3,4-dien-2-one (CID 10607579) is 1,1,1-trichloropenta-3,4-dien-2-one.
What is the SMILES notation for 1,1,1-trichloropenta-3,4-dien-2-one?
The canonical SMILES for 1,1,1-trichloropenta-3,4-dien-2-one is C=C=CC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropenta-3,4-dien-2-one?
The InChIKey is PRAOAFXBHCTCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3O/c1-2-3-4(9)5(6,7)8/h3H,1H2.
What are the key properties of 1,1,1-trichloropenta-3,4-dien-2-one?
1,1,1-trichloropenta-3,4-dien-2-one has a molecular weight of 185.44 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropenta-3,4-dien-2-one is sourced from PubChem (CID 10607579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).