3-(2,4,5-trichlorophenoxy)azepan-2-one

C12H12Cl3NO2 — CID 24595387

IUPAC3-(2,4,5-trichlorophenoxy)azepan-2-one
SMILESO=C1NCCCCC1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO2/c13-7-5-9(15)11(6-8(7)14)18-10-3-1-2-4-16-12(10)17/h5-6,10H,1-4H2,(H,16,17)
InChIKeyCFBILWLNZGCPDK-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.69
Rot. Bonds2

About 3-(2,4,5-trichlorophenoxy)azepan-2-one

3-(2,4,5-trichlorophenoxy)azepan-2-one (PubChem CID 24595387) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 3-(2,4,5-trichlorophenoxy)azepan-2-one.

Molecular Properties

Compound Name3-(2,4,5-trichlorophenoxy)azepan-2-one
PubChem CID24595387
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name3-(2,4,5-trichlorophenoxy)azepan-2-one
SMILESO=C1NCCCCC1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO2/c13-7-5-9(15)11(6-8(7)14)18-10-3-1-2-4-16-12(10)17/h5-6,10H,1-4H2,(H,16,17)
InChIKeyCFBILWLNZGCPDK-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichlorophenoxy)azepan-2-one?
The IUPAC name of 3-(2,4,5-trichlorophenoxy)azepan-2-one (CID 24595387) is 3-(2,4,5-trichlorophenoxy)azepan-2-one.
What is the SMILES notation for 3-(2,4,5-trichlorophenoxy)azepan-2-one?
The canonical SMILES for 3-(2,4,5-trichlorophenoxy)azepan-2-one is O=C1NCCCCC1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,5-trichlorophenoxy)azepan-2-one?
The InChIKey is CFBILWLNZGCPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c13-7-5-9(15)11(6-8(7)14)18-10-3-1-2-4-16-12(10)17/h5-6,10H,1-4H2,(H,16,17).
What are the key properties of 3-(2,4,5-trichlorophenoxy)azepan-2-one?
3-(2,4,5-trichlorophenoxy)azepan-2-one has a molecular weight of 308.59 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichlorophenoxy)azepan-2-one is sourced from PubChem (CID 24595387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).