5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one

C11H19NO2 — CID 65284040

IUPAC5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
SMILESCC1(C)CCC(=O)N(CC2CO2)CC1
InChIInChI=1S/C11H19NO2/c1-11(2)4-3-10(13)12(6-5-11)7-9-8-14-9/h9H,3-8H2,1-2H3
InChIKeyIVTVZVYAKMHGTE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.42
Rot. Bonds2

About 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one

5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one (PubChem CID 65284040) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
PubChem CID65284040
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
SMILESCC1(C)CCC(=O)N(CC2CO2)CC1
InChIInChI=1S/C11H19NO2/c1-11(2)4-3-10(13)12(6-5-11)7-9-8-14-9/h9H,3-8H2,1-2H3
InChIKeyIVTVZVYAKMHGTE-UHFFFAOYSA-N
XLogP1.42
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one?
The IUPAC name of 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one (CID 65284040) is 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one is CC1(C)CCC(=O)N(CC2CO2)CC1.
What is the InChIKey of 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one?
The InChIKey is IVTVZVYAKMHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2)4-3-10(13)12(6-5-11)7-9-8-14-9/h9H,3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one?
5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one has a molecular weight of 197.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 65284040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).