1,2,3,4-tetrahydroazepin-7-one

C6H9NO — CID 557502

IUPAC1,2,3,4-tetrahydroazepin-7-one
SMILESO=C1C=CCCCN1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h2,4H,1,3,5H2,(H,7,8)
InChIKeyDGDYEWHHLLKNRD-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.45
Rot. Bonds

About 1,2,3,4-tetrahydroazepin-7-one

1,2,3,4-tetrahydroazepin-7-one (PubChem CID 557502) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name1,2,3,4-tetrahydroazepin-7-one
PubChem CID557502
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1,2,3,4-tetrahydroazepin-7-one
SMILESO=C1C=CCCCN1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h2,4H,1,3,5H2,(H,7,8)
InChIKeyDGDYEWHHLLKNRD-UHFFFAOYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 1,2,3,4-tetrahydroazepin-7-one (CID 557502) is 1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 1,2,3,4-tetrahydroazepin-7-one is O=C1C=CCCCN1.
What is the InChIKey of 1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is DGDYEWHHLLKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h2,4H,1,3,5H2,(H,7,8).
What are the key properties of 1,2,3,4-tetrahydroazepin-7-one?
1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 111.14 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 557502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).