3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile

C15H16N2O2 — CID 15371832

IUPAC3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile
SMILESCN1C(c2ccccc2)=C(C#N)C(=O)OCC1(C)C
InChIInChI=1S/C15H16N2O2/c1-15(2)10-19-14(18)12(9-16)13(17(15)3)11-7-5-4-6-8-11/h4-8H,10H2,1-3H3
InChIKeyOJGBSWHCZGLWGI-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.19
Rot. Bonds1

About 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile

3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile (PubChem CID 15371832) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile.

Molecular Properties

Compound Name3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile
PubChem CID15371832
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile
SMILESCN1C(c2ccccc2)=C(C#N)C(=O)OCC1(C)C
InChIInChI=1S/C15H16N2O2/c1-15(2)10-19-14(18)12(9-16)13(17(15)3)11-7-5-4-6-8-11/h4-8H,10H2,1-3H3
InChIKeyOJGBSWHCZGLWGI-UHFFFAOYSA-N
XLogP2.19
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile?
The IUPAC name of 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile (CID 15371832) is 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile.
What is the SMILES notation for 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile?
The canonical SMILES for 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile is CN1C(c2ccccc2)=C(C#N)C(=O)OCC1(C)C.
What is the InChIKey of 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile?
The InChIKey is OJGBSWHCZGLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-15(2)10-19-14(18)12(9-16)13(17(15)3)11-7-5-4-6-8-11/h4-8H,10H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile?
3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-7-oxo-5-phenyl-2H-1,4-oxazepine-6-carbonitrile is sourced from PubChem (CID 15371832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).