1-(2,3,6-trichlorophenyl)pentan-1-one

C11H11Cl3O — CID 83950240

IUPAC1-(2,3,6-trichlorophenyl)pentan-1-one
SMILESCCCCC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3O/c1-2-3-4-9(15)10-7(12)5-6-8(13)11(10)14/h5-6H,2-4H2,1H3
InChIKeyYXNOODRDCMGURO-UHFFFAOYSA-N
MW265.57 g/mol
LogP5.02
Rot. Bonds4

About 1-(2,3,6-trichlorophenyl)pentan-1-one

1-(2,3,6-trichlorophenyl)pentan-1-one (PubChem CID 83950240) has the molecular formula C11H11Cl3O and a molecular weight of 265.57 g/mol. Its IUPAC name is 1-(2,3,6-trichlorophenyl)pentan-1-one.

Molecular Properties

Compound Name1-(2,3,6-trichlorophenyl)pentan-1-one
PubChem CID83950240
Molecular FormulaC11H11Cl3O
Molecular Weight265.57 g/mol
Exact Mass263.99
IUPAC Name1-(2,3,6-trichlorophenyl)pentan-1-one
SMILESCCCCC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3O/c1-2-3-4-9(15)10-7(12)5-6-8(13)11(10)14/h5-6H,2-4H2,1H3
InChIKeyYXNOODRDCMGURO-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide
CID 134102360
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,6-trichlorophenyl)pentan-1-one?
The IUPAC name of 1-(2,3,6-trichlorophenyl)pentan-1-one (CID 83950240) is 1-(2,3,6-trichlorophenyl)pentan-1-one.
What is the SMILES notation for 1-(2,3,6-trichlorophenyl)pentan-1-one?
The canonical SMILES for 1-(2,3,6-trichlorophenyl)pentan-1-one is CCCCC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3,6-trichlorophenyl)pentan-1-one?
The InChIKey is YXNOODRDCMGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O/c1-2-3-4-9(15)10-7(12)5-6-8(13)11(10)14/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2,3,6-trichlorophenyl)pentan-1-one?
1-(2,3,6-trichlorophenyl)pentan-1-one has a molecular weight of 265.57 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trichlorophenyl)pentan-1-one is sourced from PubChem (CID 83950240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).