3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile

C12H12N2O2 — CID 117010446

IUPAC3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H12N2O2/c13-8-11-6-7-14(12(15)16-11)9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2
InChIKeyCAROOGIAXUOEMX-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.92
Rot. Bonds2

About 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile

3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile (PubChem CID 117010446) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile.

Molecular Properties

Compound Name3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
PubChem CID117010446
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H12N2O2/c13-8-11-6-7-14(12(15)16-11)9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2
InChIKeyCAROOGIAXUOEMX-UHFFFAOYSA-N
XLogP1.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
CID 70601041
3-benzyl-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117274608
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
(5S)-3-benzyl-2-oxo-1,3-oxazolidine-5-carbaldehyde
CID 10954695
1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
CID 76844517
1,4-dibenzylpiperidin-2-one
CID 57246894
1-benzylpiperidine-3-carbonitrile
CID 22931257
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 94799079
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile?
The IUPAC name of 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile (CID 117010446) is 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile.
What is the SMILES notation for 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile?
The canonical SMILES for 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile is N#CC1CCN(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile?
The InChIKey is CAROOGIAXUOEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-8-11-6-7-14(12(15)16-11)9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2.
What are the key properties of 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile?
3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile is sourced from PubChem (CID 117010446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).