1,2,3,4-tetrahydroazepin-5-one

C6H9NO — CID 55288089

IUPAC1,2,3,4-tetrahydroazepin-5-one
SMILESO=C1C=CNCCC1
InChIInChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h3,5,7H,1-2,4H2
InChIKeyDSLUSGJUAGDTSM-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.45
Rot. Bonds

About 1,2,3,4-tetrahydroazepin-5-one

1,2,3,4-tetrahydroazepin-5-one (PubChem CID 55288089) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroazepin-5-one.

Molecular Properties

Compound Name1,2,3,4-tetrahydroazepin-5-one
PubChem CID55288089
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1,2,3,4-tetrahydroazepin-5-one
SMILESO=C1C=CNCCC1
InChIInChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h3,5,7H,1-2,4H2
InChIKeyDSLUSGJUAGDTSM-UHFFFAOYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroazepin-5-one?
The IUPAC name of 1,2,3,4-tetrahydroazepin-5-one (CID 55288089) is 1,2,3,4-tetrahydroazepin-5-one.
What is the SMILES notation for 1,2,3,4-tetrahydroazepin-5-one?
The canonical SMILES for 1,2,3,4-tetrahydroazepin-5-one is O=C1C=CNCCC1.
What is the InChIKey of 1,2,3,4-tetrahydroazepin-5-one?
The InChIKey is DSLUSGJUAGDTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-2-1-4-7-5-3-6/h3,5,7H,1-2,4H2.
What are the key properties of 1,2,3,4-tetrahydroazepin-5-one?
1,2,3,4-tetrahydroazepin-5-one has a molecular weight of 111.14 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroazepin-5-one is sourced from PubChem (CID 55288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).