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

C6H9NO — CID 11194306

IUPAC1,3,4,5-tetrahydroazepin-2-one
SMILESO=C1CCCC=CN1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h3,5H,1-2,4H2,(H,7,8)
InChIKeyPEQSKSXLTLCHTC-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.80
Rot. Bonds

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

1,3,4,5-tetrahydroazepin-2-one (PubChem CID 11194306) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroazepin-2-one.

Molecular Properties

Compound Name1,3,4,5-tetrahydroazepin-2-one
PubChem CID11194306
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1,3,4,5-tetrahydroazepin-2-one
SMILESO=C1CCCC=CN1
InChIInChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h3,5H,1-2,4H2,(H,7,8)
InChIKeyPEQSKSXLTLCHTC-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1,3,4,5-Tetrahydroazonin-2-one
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Tetrahydroazoninone
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2H-Azepin-2-one, 1,3,4,5-tetrahydro-4,4-dimethyl-
CID 10261164
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CID 14361329
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1,4-Dihydroazepine-5,7-dione
CID 17765744
4,5-dihydro-1H-azepine-2,3-dione
CID 17958981
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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydroazepin-2-one?
The IUPAC name of 1,3,4,5-tetrahydroazepin-2-one (CID 11194306) is 1,3,4,5-tetrahydroazepin-2-one.
What is the SMILES notation for 1,3,4,5-tetrahydroazepin-2-one?
The canonical SMILES for 1,3,4,5-tetrahydroazepin-2-one is O=C1CCCC=CN1.
What is the InChIKey of 1,3,4,5-tetrahydroazepin-2-one?
The InChIKey is PEQSKSXLTLCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h3,5H,1-2,4H2,(H,7,8).
What are the key properties of 1,3,4,5-tetrahydroazepin-2-one?
1,3,4,5-tetrahydroazepin-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydroazepin-2-one is sourced from PubChem (CID 11194306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).