1-(1H-azepin-2-yl)ethanone

C8H9NO — CID 12672361

IUPAC1-(1H-azepin-2-yl)ethanone
SMILESCC(=O)C1=CC=CC=CN1
InChIInChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2-6,9H,1H3
InChIKeyDTWSRWNZJHQHSC-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.13
Rot. Bonds1

About 1-(1H-azepin-2-yl)ethanone

1-(1H-azepin-2-yl)ethanone (PubChem CID 12672361) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-(1H-azepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1H-azepin-2-yl)ethanone
PubChem CID12672361
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1-(1H-azepin-2-yl)ethanone
SMILESCC(=O)C1=CC=CC=CN1
InChIInChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2-6,9H,1H3
InChIKeyDTWSRWNZJHQHSC-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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Frequently Asked Questions

What is the IUPAC name of 1-(1H-azepin-2-yl)ethanone?
The IUPAC name of 1-(1H-azepin-2-yl)ethanone (CID 12672361) is 1-(1H-azepin-2-yl)ethanone.
What is the SMILES notation for 1-(1H-azepin-2-yl)ethanone?
The canonical SMILES for 1-(1H-azepin-2-yl)ethanone is CC(=O)C1=CC=CC=CN1.
What is the InChIKey of 1-(1H-azepin-2-yl)ethanone?
The InChIKey is DTWSRWNZJHQHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2-6,9H,1H3.
What are the key properties of 1-(1H-azepin-2-yl)ethanone?
1-(1H-azepin-2-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-2-yl)ethanone is sourced from PubChem (CID 12672361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).