2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile

C12H15N3O3 — CID 11345675

IUPAC2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
SMILESCCC[C@@H](CC(=O)N1CCOC1=O)C(C#N)C#N
InChIInChI=1S/C12H15N3O3/c1-2-3-9(10(7-13)8-14)6-11(16)15-4-5-18-12(15)17/h9-10H,2-6H2,1H3/t9-/m0/s1
InChIKeyZAEFEPZIMHKWLH-VIFPVBQESA-N
MW249.27 g/mol
LogP1.43
Rot. Bonds5

About 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile

2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile (PubChem CID 11345675) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
PubChem CID11345675
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
SMILESCCC[C@@H](CC(=O)N1CCOC1=O)C(C#N)C#N
InChIInChI=1S/C12H15N3O3/c1-2-3-9(10(7-13)8-14)6-11(16)15-4-5-18-12(15)17/h9-10H,2-6H2,1H3/t9-/m0/s1
InChIKeyZAEFEPZIMHKWLH-VIFPVBQESA-N
XLogP1.43
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile?
The IUPAC name of 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile (CID 11345675) is 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile?
The canonical SMILES for 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile is CCC[C@@H](CC(=O)N1CCOC1=O)C(C#N)C#N.
What is the InChIKey of 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile?
The InChIKey is ZAEFEPZIMHKWLH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-3-9(10(7-13)8-14)6-11(16)15-4-5-18-12(15)17/h9-10H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile?
2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile has a molecular weight of 249.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile is sourced from PubChem (CID 11345675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).