2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone

C11H8Cl4O — CID 105349265

IUPAC2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
SMILESO=C(CC1CC1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O/c12-6-4-7(13)10(14)11(15)9(6)8(16)3-5-1-2-5/h4-5H,1-3H2
InChIKeyLOXYLUHUYBDXJJ-UHFFFAOYSA-N
MW298.00 g/mol
LogP5.28
Rot. Bonds3

About 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone

2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone (PubChem CID 105349265) has the molecular formula C11H8Cl4O and a molecular weight of 298.00 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
PubChem CID105349265
Molecular FormulaC11H8Cl4O
Molecular Weight298.00 g/mol
Exact Mass295.93
IUPAC Name2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
SMILESO=C(CC1CC1)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O/c12-6-4-7(13)10(14)11(15)9(6)8(16)3-5-1-2-5/h4-5H,1-3H2
InChIKeyLOXYLUHUYBDXJJ-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.00
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone?
The IUPAC name of 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone (CID 105349265) is 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone.
What is the SMILES notation for 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone?
The canonical SMILES for 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone is O=C(CC1CC1)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone?
The InChIKey is LOXYLUHUYBDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O/c12-6-4-7(13)10(14)11(15)9(6)8(16)3-5-1-2-5/h4-5H,1-3H2.
What are the key properties of 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone?
2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone has a molecular weight of 298.00 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone is sourced from PubChem (CID 105349265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).