1-(1H-azepin-4-yl)ethanone

C8H9NO — CID 142694737

IUPAC1-(1H-azepin-4-yl)ethanone
SMILESCC(=O)C1=CC=CNC=C1
InChIInChI=1S/C8H9NO/c1-7(10)8-3-2-5-9-6-4-8/h2-6,9H,1H3
InChIKeyNWSCMYIKMGUPTC-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.13
Rot. Bonds1

About 1-(1H-azepin-4-yl)ethanone

1-(1H-azepin-4-yl)ethanone (PubChem CID 142694737) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-(1H-azepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1H-azepin-4-yl)ethanone
PubChem CID142694737
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1-(1H-azepin-4-yl)ethanone
SMILESCC(=O)C1=CC=CNC=C1
InChIInChI=1S/C8H9NO/c1-7(10)8-3-2-5-9-6-4-8/h2-6,9H,1H3
InChIKeyNWSCMYIKMGUPTC-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[N-(1H-azepin-4-yl)anilino]phenyl]ethanone
CID 138633253
1-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)ethanone
CID 67932454
1H-azepine-4-thiol
CID 141463941
1H-azepin-4-amine;dihydrochloride
CID 69150268
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451
1H-azepine-3-carboxylic acid;hydroiodide
CID 139782631
4-acetyl-1,3-dihydroazepin-2-one
CID 13253304
cyclooctatetraenecarbonyl chloride
CID 53421631
1H-azepine-3-carboxylic acid;methanamine;piperazine
CID 70086311
1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
CID 159281532
bis(1H-azepin-3-yl)carbamic acid
CID 118076496
2H-cyclohepta[c]pyridin-5-yl acetate
CID 21276160

Frequently Asked Questions

What is the IUPAC name of 1-(1H-azepin-4-yl)ethanone?
The IUPAC name of 1-(1H-azepin-4-yl)ethanone (CID 142694737) is 1-(1H-azepin-4-yl)ethanone.
What is the SMILES notation for 1-(1H-azepin-4-yl)ethanone?
The canonical SMILES for 1-(1H-azepin-4-yl)ethanone is CC(=O)C1=CC=CNC=C1.
What is the InChIKey of 1-(1H-azepin-4-yl)ethanone?
The InChIKey is NWSCMYIKMGUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(10)8-3-2-5-9-6-4-8/h2-6,9H,1H3.
What are the key properties of 1-(1H-azepin-4-yl)ethanone?
1-(1H-azepin-4-yl)ethanone has a molecular weight of 135.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-azepin-4-yl)ethanone is sourced from PubChem (CID 142694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).