3-(2,6-dichloroanilino)azepan-2-one

C12H14Cl2N2O — CID 65469586

IUPAC3-(2,6-dichloroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N2O/c13-8-4-3-5-9(14)11(8)16-10-6-1-2-7-15-12(10)17/h3-5,10,16H,1-2,6-7H2,(H,15,17)
InChIKeyDUUZAXNOYMGTLS-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.07
Rot. Bonds2

About 3-(2,6-dichloroanilino)azepan-2-one

3-(2,6-dichloroanilino)azepan-2-one (PubChem CID 65469586) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 3-(2,6-dichloroanilino)azepan-2-one.

Molecular Properties

Compound Name3-(2,6-dichloroanilino)azepan-2-one
PubChem CID65469586
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name3-(2,6-dichloroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N2O/c13-8-4-3-5-9(14)11(8)16-10-6-1-2-7-15-12(10)17/h3-5,10,16H,1-2,6-7H2,(H,15,17)
InChIKeyDUUZAXNOYMGTLS-UHFFFAOYSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloroanilino)azepan-2-one?
The IUPAC name of 3-(2,6-dichloroanilino)azepan-2-one (CID 65469586) is 3-(2,6-dichloroanilino)azepan-2-one.
What is the SMILES notation for 3-(2,6-dichloroanilino)azepan-2-one?
The canonical SMILES for 3-(2,6-dichloroanilino)azepan-2-one is O=C1NCCCCC1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichloroanilino)azepan-2-one?
The InChIKey is DUUZAXNOYMGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c13-8-4-3-5-9(14)11(8)16-10-6-1-2-7-15-12(10)17/h3-5,10,16H,1-2,6-7H2,(H,15,17).
What are the key properties of 3-(2,6-dichloroanilino)azepan-2-one?
3-(2,6-dichloroanilino)azepan-2-one has a molecular weight of 273.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloroanilino)azepan-2-one is sourced from PubChem (CID 65469586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).