4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one

C8H13NO — CID 123638539

IUPAC4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one
SMILESCC1=NCCC(C)C(=O)C1
InChIInChI=1S/C8H13NO/c1-6-3-4-9-7(2)5-8(6)10/h6H,3-5H2,1-2H3
InChIKeyVKUKUJFVBHTIKS-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.45
Rot. Bonds

About 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one

4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one (PubChem CID 123638539) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one
PubChem CID123638539
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one
SMILESCC1=NCCC(C)C(=O)C1
InChIInChI=1S/C8H13NO/c1-6-3-4-9-7(2)5-8(6)10/h6H,3-5H2,1-2H3
InChIKeyVKUKUJFVBHTIKS-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 566018
1-(6-Methyl-2,3,4,5-tetrahydropyridin-5-yl)ethanone
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1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)ethanone
CID 67320697
5-(2-Ethylpentylideneamino)pentan-2-one
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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
4-(2-Ethylhexylimino)pentan-2-one
CID 118001969
3-Ethyl-7-methyl-2,3,5,6-tetrahydroazepin-4-one
CID 123754368
3-(2-Ethylhexylimino)cyclohexan-1-one
CID 123888977
2,4-Dimethyl-2,3,4,6-tetrahydroazepin-5-one
CID 123892575
5,6-dimethyl-4,5-dihydro-2H-pyridin-3-one
CID 148581047

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The IUPAC name of 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one (CID 123638539) is 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one.
What is the SMILES notation for 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The canonical SMILES for 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one is CC1=NCCC(C)C(=O)C1.
What is the InChIKey of 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
The InChIKey is VKUKUJFVBHTIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-3-4-9-7(2)5-8(6)10/h6H,3-5H2,1-2H3.
What are the key properties of 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one?
4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one has a molecular weight of 139.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,3,4,6-tetrahydroazepin-5-one is sourced from PubChem (CID 123638539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).