3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

C14H16N2O2 — CID 117010472

IUPAC3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCCc1cccc(C)c1N1CCC(C#N)OC1=O
InChIInChI=1S/C14H16N2O2/c1-3-11-6-4-5-10(2)13(11)16-8-7-12(9-15)18-14(16)17/h4-6,12H,3,7-8H2,1-2H3
InChIKeySALBTWHVZBYYCO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.80
Rot. Bonds2

About 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (PubChem CID 117010472) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.

Molecular Properties

Compound Name3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
PubChem CID117010472
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCCc1cccc(C)c1N1CCC(C#N)OC1=O
InChIInChI=1S/C14H16N2O2/c1-3-11-6-4-5-10(2)13(11)16-8-7-12(9-15)18-14(16)17/h4-6,12H,3,7-8H2,1-2H3
InChIKeySALBTWHVZBYYCO-UHFFFAOYSA-N
XLogP2.80
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The IUPAC name of 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (CID 117010472) is 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.
What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is CCc1cccc(C)c1N1CCC(C#N)OC1=O.
What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The InChIKey is SALBTWHVZBYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-11-6-4-5-10(2)13(11)16-8-7-12(9-15)18-14(16)17/h4-6,12H,3,7-8H2,1-2H3.
What are the key properties of 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is sourced from PubChem (CID 117010472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).