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

C6H9NO — CID 123684268

IUPAC2,3,4,6-tetrahydroazepin-5-one
SMILESO=C1CC=NCCC1
InChIInChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h5H,1-4H2
InChIKeyAQGCZITWYURWQD-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.81
Rot. Bonds

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

2,3,4,6-tetrahydroazepin-5-one (PubChem CID 123684268) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2,3,4,6-tetrahydroazepin-5-one.

Molecular Properties

Compound Name2,3,4,6-tetrahydroazepin-5-one
PubChem CID123684268
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2,3,4,6-tetrahydroazepin-5-one
SMILESO=C1CC=NCCC1
InChIInChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h5H,1-4H2
InChIKeyAQGCZITWYURWQD-UHFFFAOYSA-N
XLogP0.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydroazepin-5-one?
The IUPAC name of 2,3,4,6-tetrahydroazepin-5-one (CID 123684268) is 2,3,4,6-tetrahydroazepin-5-one.
What is the SMILES notation for 2,3,4,6-tetrahydroazepin-5-one?
The canonical SMILES for 2,3,4,6-tetrahydroazepin-5-one is O=C1CC=NCCC1.
What is the InChIKey of 2,3,4,6-tetrahydroazepin-5-one?
The InChIKey is AQGCZITWYURWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h5H,1-4H2.
What are the key properties of 2,3,4,6-tetrahydroazepin-5-one?
2,3,4,6-tetrahydroazepin-5-one has a molecular weight of 111.14 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydroazepin-5-one is sourced from PubChem (CID 123684268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).