2-benzyl-1,5,3-dioxazepane

C11H15NO2 — CID 142764649

IUPAC2-benzyl-1,5,3-dioxazepane
SMILESc1ccc(CC2NCOCCO2)cc1
InChIInChI=1S/C11H15NO2/c1-2-4-10(5-3-1)8-11-12-9-13-6-7-14-11/h1-5,11-12H,6-9H2
InChIKeySDHVPPBUSXNKMX-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.15
Rot. Bonds2

About 2-benzyl-1,5,3-dioxazepane

2-benzyl-1,5,3-dioxazepane (PubChem CID 142764649) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-benzyl-1,5,3-dioxazepane.

Molecular Properties

Compound Name2-benzyl-1,5,3-dioxazepane
PubChem CID142764649
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-benzyl-1,5,3-dioxazepane
SMILESc1ccc(CC2NCOCCO2)cc1
InChIInChI=1S/C11H15NO2/c1-2-4-10(5-3-1)8-11-12-9-13-6-7-14-11/h1-5,11-12H,6-9H2
InChIKeySDHVPPBUSXNKMX-UHFFFAOYSA-N
XLogP1.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,5,3-dioxazepane?
The IUPAC name of 2-benzyl-1,5,3-dioxazepane (CID 142764649) is 2-benzyl-1,5,3-dioxazepane.
What is the SMILES notation for 2-benzyl-1,5,3-dioxazepane?
The canonical SMILES for 2-benzyl-1,5,3-dioxazepane is c1ccc(CC2NCOCCO2)cc1.
What is the InChIKey of 2-benzyl-1,5,3-dioxazepane?
The InChIKey is SDHVPPBUSXNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-4-10(5-3-1)8-11-12-9-13-6-7-14-11/h1-5,11-12H,6-9H2.
What are the key properties of 2-benzyl-1,5,3-dioxazepane?
2-benzyl-1,5,3-dioxazepane has a molecular weight of 193.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,5,3-dioxazepane is sourced from PubChem (CID 142764649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).