2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile

C13H23N3O2 — CID 18760563

IUPAC2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile
SMILESCC(C)(C#N)ON1C(C)(C)CNC(=O)CC1(C)C
InChIInChI=1S/C13H23N3O2/c1-11(2)7-10(17)15-9-12(3,4)16(11)18-13(5,6)8-14/h7,9H2,1-6H3,(H,15,17)
InChIKeyXEYCUDOEEYKREW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.60
Rot. Bonds2

About 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile

2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile (PubChem CID 18760563) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile
PubChem CID18760563
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile
SMILESCC(C)(C#N)ON1C(C)(C)CNC(=O)CC1(C)C
InChIInChI=1S/C13H23N3O2/c1-11(2)7-10(17)15-9-12(3,4)16(11)18-13(5,6)8-14/h7,9H2,1-6H3,(H,15,17)
InChIKeyXEYCUDOEEYKREW-UHFFFAOYSA-N
XLogP1.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile?
The IUPAC name of 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile (CID 18760563) is 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile?
The canonical SMILES for 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile is CC(C)(C#N)ON1C(C)(C)CNC(=O)CC1(C)C.
What is the InChIKey of 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile?
The InChIKey is XEYCUDOEEYKREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11(2)7-10(17)15-9-12(3,4)16(11)18-13(5,6)8-14/h7,9H2,1-6H3,(H,15,17).
What are the key properties of 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile?
2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile has a molecular weight of 253.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,2,7,7-tetramethyl-5-oxo-1,4-diazepan-1-yl)oxy]propanenitrile is sourced from PubChem (CID 18760563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).