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

C6H9NO — CID 14384414

IUPAC3,4,5,6-tetrahydroazepin-2-one
SMILESO=C1CCCCC=N1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h5H,1-4H2
InChIKeyNJWMXWMKPQOAPF-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.16
Rot. Bonds

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

3,4,5,6-tetrahydroazepin-2-one (PubChem CID 14384414) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroazepin-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroazepin-2-one
PubChem CID14384414
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3,4,5,6-tetrahydroazepin-2-one
SMILESO=C1CCCCC=N1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h5H,1-4H2
InChIKeyNJWMXWMKPQOAPF-UHFFFAOYSA-N
XLogP1.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroazepin-2-one?
The IUPAC name of 3,4,5,6-tetrahydroazepin-2-one (CID 14384414) is 3,4,5,6-tetrahydroazepin-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroazepin-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroazepin-2-one is O=C1CCCCC=N1.
What is the InChIKey of 3,4,5,6-tetrahydroazepin-2-one?
The InChIKey is NJWMXWMKPQOAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h5H,1-4H2.
What are the key properties of 3,4,5,6-tetrahydroazepin-2-one?
3,4,5,6-tetrahydroazepin-2-one has a molecular weight of 111.14 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroazepin-2-one is sourced from PubChem (CID 14384414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).