[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate

C10H12N2O4 — CID 118087546

IUPAC[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate
SMILESCC(=O)OCC(CC#N)C1N=C(C)C(=O)O1
InChIInChI=1S/C10H12N2O4/c1-6-10(14)16-9(12-6)8(3-4-11)5-15-7(2)13/h8-9H,3,5H2,1-2H3
InChIKeyVWFKJVLYCLUCPA-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.42
Rot. Bonds4

About [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate

[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate (PubChem CID 118087546) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate.

Molecular Properties

Compound Name[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate
PubChem CID118087546
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate
SMILESCC(=O)OCC(CC#N)C1N=C(C)C(=O)O1
InChIInChI=1S/C10H12N2O4/c1-6-10(14)16-9(12-6)8(3-4-11)5-15-7(2)13/h8-9H,3,5H2,1-2H3
InChIKeyVWFKJVLYCLUCPA-UHFFFAOYSA-N
XLogP0.42
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate?
The IUPAC name of [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate (CID 118087546) is [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate.
What is the SMILES notation for [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate?
The canonical SMILES for [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate is CC(=O)OCC(CC#N)C1N=C(C)C(=O)O1.
What is the InChIKey of [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate?
The InChIKey is VWFKJVLYCLUCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-10(14)16-9(12-6)8(3-4-11)5-15-7(2)13/h8-9H,3,5H2,1-2H3.
What are the key properties of [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate?
[3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate has a molecular weight of 224.22 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)propyl] acetate is sourced from PubChem (CID 118087546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).