2-(1,4-dioxan-2-yl)-1H-azepine

C10H13NO2 — CID 174311007

IUPAC2-(1,4-dioxan-2-yl)-1H-azepine
SMILESC1=CC=C(C2COCCO2)NC=C1
InChIInChI=1S/C10H13NO2/c1-2-4-9(11-5-3-1)10-8-12-6-7-13-10/h1-5,10-11H,6-8H2
InChIKeyLDLRPYGPOPDHJU-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.96
Rot. Bonds1

About 2-(1,4-dioxan-2-yl)-1H-azepine

2-(1,4-dioxan-2-yl)-1H-azepine (PubChem CID 174311007) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-1H-azepine
PubChem CID174311007
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(1,4-dioxan-2-yl)-1H-azepine
SMILESC1=CC=C(C2COCCO2)NC=C1
InChIInChI=1S/C10H13NO2/c1-2-4-9(11-5-3-1)10-8-12-6-7-13-10/h1-5,10-11H,6-8H2
InChIKeyLDLRPYGPOPDHJU-UHFFFAOYSA-N
XLogP0.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-1H-azepine?
The IUPAC name of 2-(1,4-dioxan-2-yl)-1H-azepine (CID 174311007) is 2-(1,4-dioxan-2-yl)-1H-azepine.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-1H-azepine?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-1H-azepine is C1=CC=C(C2COCCO2)NC=C1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-1H-azepine?
The InChIKey is LDLRPYGPOPDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-4-9(11-5-3-1)10-8-12-6-7-13-10/h1-5,10-11H,6-8H2.
What are the key properties of 2-(1,4-dioxan-2-yl)-1H-azepine?
2-(1,4-dioxan-2-yl)-1H-azepine has a molecular weight of 179.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-1H-azepine is sourced from PubChem (CID 174311007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).