2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one

C8H13NO — CID 123892575

IUPAC2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one
SMILESCC1CC(C)C(=O)CC=N1
InChIInChI=1S/C8H13NO/c1-6-5-7(2)9-4-3-8(6)10/h4,6-7H,3,5H2,1-2H3
InChIKeyZZMBDUJXEIBNGQ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.44
Rot. Bonds

About 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one

2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one (PubChem CID 123892575) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one.

Molecular Properties

Compound Name2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one
PubChem CID123892575
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one
SMILESCC1CC(C)C(=O)CC=N1
InChIInChI=1S/C8H13NO/c1-6-5-7(2)9-4-3-8(6)10/h4,6-7H,3,5H2,1-2H3
InChIKeyZZMBDUJXEIBNGQ-UHFFFAOYSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-3,5-dihydro-2H-pyridin-4-one
CID 54234304
2-propan-2-yl-4,5-dihydro-2H-pyridin-3-one
CID 57004777
5-(2-Ethylpentylideneamino)pentan-2-one
CID 90725456
6-ethyl-4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 91192071
1-(3,4-dihydro-2H-pyrrol-4-yl)propan-1-one
CID 91419936
4-Propan-2-yl-2,3,4,5-tetrahydroazepin-6-one
CID 123322218
4,7-Dimethyl-2,3,4,6-tetrahydroazepin-5-one
CID 123638539
(3S)-3-ethyl-4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 174858266
2,2-Dimethyl-3-azabicyclo[3.2.0]hept-3-en-6-one
CID 13600657
4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
CID 14081804
1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one
CID 158031966
1-((2R,3R)-3-Methyl-3,4-dihydro-2H-pyrrol-2-yl)ethan-1-one
CID 168437476

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The IUPAC name of 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one (CID 123892575) is 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one.
What is the SMILES notation for 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The canonical SMILES for 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one is CC1CC(C)C(=O)CC=N1.
What is the InChIKey of 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The InChIKey is ZZMBDUJXEIBNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-5-7(2)9-4-3-8(6)10/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one has a molecular weight of 139.20 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2,3,4,6-tetrahydroazepin-5-one is sourced from PubChem (CID 123892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).