1-ethenyl-3H-azepin-2-one

C8H9NO — CID 19362091

IUPAC1-ethenyl-3H-azepin-2-one
SMILESC=CN1C=CC=CCC1=O
InChIInChI=1S/C8H9NO/c1-2-9-7-5-3-4-6-8(9)10/h2-5,7H,1,6H2
InChIKeyOTZUURVBVMBOSF-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.43
Rot. Bonds1

About 1-ethenyl-3H-azepin-2-one

1-ethenyl-3H-azepin-2-one (PubChem CID 19362091) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-ethenyl-3H-azepin-2-one.

Molecular Properties

Compound Name1-ethenyl-3H-azepin-2-one
PubChem CID19362091
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1-ethenyl-3H-azepin-2-one
SMILESC=CN1C=CC=CCC1=O
InChIInChI=1S/C8H9NO/c1-2-9-7-5-3-4-6-8(9)10/h2-5,7H,1,6H2
InChIKeyOTZUURVBVMBOSF-UHFFFAOYSA-N
XLogP1.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3H-azepin-2-one?
The IUPAC name of 1-ethenyl-3H-azepin-2-one (CID 19362091) is 1-ethenyl-3H-azepin-2-one.
What is the SMILES notation for 1-ethenyl-3H-azepin-2-one?
The canonical SMILES for 1-ethenyl-3H-azepin-2-one is C=CN1C=CC=CCC1=O.
What is the InChIKey of 1-ethenyl-3H-azepin-2-one?
The InChIKey is OTZUURVBVMBOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-9-7-5-3-4-6-8(9)10/h2-5,7H,1,6H2.
What are the key properties of 1-ethenyl-3H-azepin-2-one?
1-ethenyl-3H-azepin-2-one has a molecular weight of 135.17 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3H-azepin-2-one is sourced from PubChem (CID 19362091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).