2-(oxiran-2-yl)-1H-azepine

C8H9NO — CID 174576775

IUPAC2-(oxiran-2-yl)-1H-azepine
SMILESC1=CC=C(C2CO2)NC=C1
InChIInChI=1S/C8H9NO/c1-2-4-7(8-6-10-8)9-5-3-1/h1-5,8-9H,6H2
InChIKeyVVSKVIAZLQJVOJ-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.94
Rot. Bonds1

About 2-(oxiran-2-yl)-1H-azepine

2-(oxiran-2-yl)-1H-azepine (PubChem CID 174576775) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(oxiran-2-yl)-1H-azepine.

Molecular Properties

Compound Name2-(oxiran-2-yl)-1H-azepine
PubChem CID174576775
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-(oxiran-2-yl)-1H-azepine
SMILESC1=CC=C(C2CO2)NC=C1
InChIInChI=1S/C8H9NO/c1-2-4-7(8-6-10-8)9-5-3-1/h1-5,8-9H,6H2
InChIKeyVVSKVIAZLQJVOJ-UHFFFAOYSA-N
XLogP0.94
TPSA24.56 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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)-1H-azepine?
The IUPAC name of 2-(oxiran-2-yl)-1H-azepine (CID 174576775) is 2-(oxiran-2-yl)-1H-azepine.
What is the SMILES notation for 2-(oxiran-2-yl)-1H-azepine?
The canonical SMILES for 2-(oxiran-2-yl)-1H-azepine is C1=CC=C(C2CO2)NC=C1.
What is the InChIKey of 2-(oxiran-2-yl)-1H-azepine?
The InChIKey is VVSKVIAZLQJVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-4-7(8-6-10-8)9-5-3-1/h1-5,8-9H,6H2.
What are the key properties of 2-(oxiran-2-yl)-1H-azepine?
2-(oxiran-2-yl)-1H-azepine has a molecular weight of 135.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)-1H-azepine is sourced from PubChem (CID 174576775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).