3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile

C9H14N2O3 — CID 4579034

IUPAC3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile
SMILESCC1(C)OC(=O)N(CCC#N)C1(C)O
InChIInChI=1S/C9H14N2O3/c1-8(2)9(3,13)11(6-4-5-10)7(12)14-8/h13H,4,6H2,1-3H3
InChIKeyIZPZGKNZIWYSSJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds2

About 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile

3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile (PubChem CID 4579034) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile
PubChem CID4579034
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile
SMILESCC1(C)OC(=O)N(CCC#N)C1(C)O
InChIInChI=1S/C9H14N2O3/c1-8(2)9(3,13)11(6-4-5-10)7(12)14-8/h13H,4,6H2,1-3H3
InChIKeyIZPZGKNZIWYSSJ-UHFFFAOYSA-N
XLogP0.84
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-3-(2-hydroxyethyl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 5133683
3-Cyclopropyl-4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 536404
3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile
CID 4242901
(4S)-4-hydroxy-3-(2-hydroxyethyl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 684523
(4S)-3-cyclopropyl-4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 705471
(4R)-3-cyclopropyl-4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 705474
(4R)-4-hydroxy-3-(2-hydroxyethyl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 6541255
3-[(4R)-4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl]propanenitrile
CID 7013752
3-[(4S)-4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl]propanenitrile
CID 7046391
3-[(4R,5R)-5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]propanenitrile
CID 7250117
3-[(4R,5S)-5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]propanenitrile
CID 7250118
3-[(4S,5R)-5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]propanenitrile
CID 7250119

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile?
The IUPAC name of 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile (CID 4579034) is 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile?
The canonical SMILES for 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile is CC1(C)OC(=O)N(CCC#N)C1(C)O.
What is the InChIKey of 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile?
The InChIKey is IZPZGKNZIWYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-8(2)9(3,13)11(6-4-5-10)7(12)14-8/h13H,4,6H2,1-3H3.
What are the key properties of 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile?
3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile has a molecular weight of 198.22 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanenitrile is sourced from PubChem (CID 4579034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).