3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one

C9H15NO — CID 123754368

IUPAC3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one
SMILESCCC1CN=C(C)CCC1=O
InChIInChI=1S/C9H15NO/c1-3-8-6-10-7(2)4-5-9(8)11/h8H,3-6H2,1-2H3
InChIKeyCCQCLIILLQIBDE-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.84
Rot. Bonds1

About 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one

3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one (PubChem CID 123754368) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one.

Molecular Properties

Compound Name3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one
PubChem CID123754368
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one
SMILESCCC1CN=C(C)CCC1=O
InChIInChI=1S/C9H15NO/c1-3-8-6-10-7(2)4-5-9(8)11/h8H,3-6H2,1-2H3
InChIKeyCCQCLIILLQIBDE-UHFFFAOYSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-3,4,5,5a,6,7-hexahydro-2H-cyclopenta[b]azepin-8-one
CID 91252181
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
1-(6-Methyl-2,3,4,5-tetrahydropyridin-5-yl)ethanone
CID 53819182
2-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one
CID 57329290
6-propan-2-yl-4,5-dihydro-2H-pyridin-3-one
CID 58448513
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615868
3-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
CID 69098499
1-(6-Methyl-2,3,4,5-tetrahydropyridin-3-yl)ethanone
CID 90928147
6-ethyl-4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 91192071

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one?
The IUPAC name of 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one (CID 123754368) is 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one.
What is the SMILES notation for 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one?
The canonical SMILES for 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one is CCC1CN=C(C)CCC1=O.
What is the InChIKey of 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one?
The InChIKey is CCQCLIILLQIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-8-6-10-7(2)4-5-9(8)11/h8H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one?
3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one has a molecular weight of 153.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one is sourced from PubChem (CID 123754368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).