3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile

C11H10N2O2 — CID 79686638

IUPAC3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCOC2=O)c1
InChIInChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)13-5-2-6-15-11(13)14/h1,3-4,7H,2,5-6H2
InChIKeyCSOFHXSGBGAOGX-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.90
Rot. Bonds1

About 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile

3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile (PubChem CID 79686638) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
PubChem CID79686638
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCOC2=O)c1
InChIInChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)13-5-2-6-15-11(13)14/h1,3-4,7H,2,5-6H2
InChIKeyCSOFHXSGBGAOGX-UHFFFAOYSA-N
XLogP1.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile?
The IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile (CID 79686638) is 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile.
What is the SMILES notation for 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile?
The canonical SMILES for 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile is N#Cc1cccc(N2CCCOC2=O)c1.
What is the InChIKey of 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile?
The InChIKey is CSOFHXSGBGAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)13-5-2-6-15-11(13)14/h1,3-4,7H,2,5-6H2.
What are the key properties of 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile?
3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile is sourced from PubChem (CID 79686638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).