4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one

C9H15NO — CID 123322218

IUPAC4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one
SMILESCC(C)C1CCN=CC(=O)C1
InChIInChI=1S/C9H15NO/c1-7(2)8-3-4-10-6-9(11)5-8/h6-8H,3-5H2,1-2H3
InChIKeyHGQJXGTYTRHEMW-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.69
Rot. Bonds1

About 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one

4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one (PubChem CID 123322218) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one.

Molecular Properties

Compound Name4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one
PubChem CID123322218
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one
SMILESCC(C)C1CCN=CC(=O)C1
InChIInChI=1S/C9H15NO/c1-7(2)8-3-4-10-6-9(11)5-8/h6-8H,3-5H2,1-2H3
InChIKeyHGQJXGTYTRHEMW-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-tert-butyl-3,4-dihydro-2H-pyridin-5-one
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5-(2-Ethylpentylideneamino)pentan-2-one
CID 90725456
2,4-Dimethyl-2,3,4,6-tetrahydroazepin-5-one
CID 123892575
ethane;1-[(3S)-5-methyl-2,3,4,5-tetrahydropyridin-3-yl]ethanone
CID 169232192
(3S)-3-ethyl-4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 174858266
4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
CID 14081804
Ethanone, 1-(2,3,4,5-tetrahydro-3-pyridinyl)-
CID 45085159
1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one
CID 158031966
1-[(3S)-5-methyl-2,3,4,5-tetrahydropyridin-3-yl]ethanone
CID 169232193

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one?
The IUPAC name of 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one (CID 123322218) is 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one.
What is the SMILES notation for 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one?
The canonical SMILES for 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one is CC(C)C1CCN=CC(=O)C1.
What is the InChIKey of 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one?
The InChIKey is HGQJXGTYTRHEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)8-3-4-10-6-9(11)5-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one?
4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one has a molecular weight of 153.22 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3,4,5-tetrahydroazepin-6-one is sourced from PubChem (CID 123322218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).