3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C17H22N2O2 — CID 82142884

IUPAC3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1(C)Oc2ccc(C(C)(C)C)cc2N(CCC#N)C1=O
InChIInChI=1S/C17H22N2O2/c1-16(2,3)12-7-8-14-13(11-12)19(10-6-9-18)15(20)17(4,5)21-14/h7-8,11H,6,10H2,1-5H3
InChIKeyGODKGVGDTTVHBM-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds2

About 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 82142884) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID82142884
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1(C)Oc2ccc(C(C)(C)C)cc2N(CCC#N)C1=O
InChIInChI=1S/C17H22N2O2/c1-16(2,3)12-7-8-14-13(11-12)19(10-6-9-18)15(20)17(4,5)21-14/h7-8,11H,6,10H2,1-5H3
InChIKeyGODKGVGDTTVHBM-UHFFFAOYSA-N
XLogP3.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 82142884) is 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is CC1(C)Oc2ccc(C(C)(C)C)cc2N(CCC#N)C1=O.
What is the InChIKey of 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is GODKGVGDTTVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2,3)12-7-8-14-13(11-12)19(10-6-9-18)15(20)17(4,5)21-14/h7-8,11H,6,10H2,1-5H3.
What are the key properties of 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 286.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 82142884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).