2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one

C8H13NO — CID 123935100

IUPAC2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one
SMILESCC1C=CCC(=O)NC1C
InChIInChI=1S/C8H13NO/c1-6-4-3-5-8(10)9-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,9,10)
InChIKeyONGMCCUOHSGJSI-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.09
Rot. Bonds

About 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one

2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one (PubChem CID 123935100) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one.

Molecular Properties

Compound Name2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one
PubChem CID123935100
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one
SMILESCC1C=CCC(=O)NC1C
InChIInChI=1S/C8H13NO/c1-6-4-3-5-8(10)9-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,9,10)
InChIKeyONGMCCUOHSGJSI-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one?
The IUPAC name of 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one (CID 123935100) is 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one.
What is the SMILES notation for 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one?
The canonical SMILES for 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one is CC1C=CCC(=O)NC1C.
What is the InChIKey of 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one?
The InChIKey is ONGMCCUOHSGJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-4-3-5-8(10)9-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,9,10).
What are the key properties of 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one?
2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one has a molecular weight of 139.20 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,2,3,6-tetrahydroazepin-7-one is sourced from PubChem (CID 123935100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).