1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one

C14H19ClN2O — CID 117016188

IUPAC1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one
SMILESCc1cc(C)c(N2CCCCNCC2=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10-7-11(2)14(12(15)8-10)17-6-4-3-5-16-9-13(17)18/h7-8,16H,3-6,9H2,1-2H3
InChIKeyIVZNPJASKGYJOR-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.67
Rot. Bonds1

About 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one

1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one (PubChem CID 117016188) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one
PubChem CID117016188
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one
SMILESCc1cc(C)c(N2CCCCNCC2=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10-7-11(2)14(12(15)8-10)17-6-4-3-5-16-9-13(17)18/h7-8,16H,3-6,9H2,1-2H3
InChIKeyIVZNPJASKGYJOR-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one (CID 117016188) is 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one is Cc1cc(C)c(N2CCCCNCC2=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one?
The InChIKey is IVZNPJASKGYJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10-7-11(2)14(12(15)8-10)17-6-4-3-5-16-9-13(17)18/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one?
1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one has a molecular weight of 266.77 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-1,4-diazocan-2-one is sourced from PubChem (CID 117016188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).