1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one

C11H19NO — CID 23393487

IUPAC1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one
SMILESCCN1CC(C)(C)CC=C(C)C1=O
InChIInChI=1S/C11H19NO/c1-5-12-8-11(3,4)7-6-9(2)10(12)13/h6H,5,7-8H2,1-4H3
InChIKeyMKJVSTAIGWIJGA-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds1

About 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one

1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one (PubChem CID 23393487) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one.

Molecular Properties

Compound Name1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one
PubChem CID23393487
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one
SMILESCCN1CC(C)(C)CC=C(C)C1=O
InChIInChI=1S/C11H19NO/c1-5-12-8-11(3,4)7-6-9(2)10(12)13/h6H,5,7-8H2,1-4H3
InChIKeyMKJVSTAIGWIJGA-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one?
The IUPAC name of 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one (CID 23393487) is 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one.
What is the SMILES notation for 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one?
The canonical SMILES for 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one is CCN1CC(C)(C)CC=C(C)C1=O.
What is the InChIKey of 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one?
The InChIKey is MKJVSTAIGWIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-12-8-11(3,4)7-6-9(2)10(12)13/h6H,5,7-8H2,1-4H3.
What are the key properties of 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one?
1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one is sourced from PubChem (CID 23393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).