3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile

C13H12N2O2 — CID 13177925

IUPAC3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
SMILESCC1(CCC#N)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H12N2O2/c1-13(8-5-9-14)12(16)17-11(15-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8H2,1H3
InChIKeyDZNPPNMXOZKFFS-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.05
Rot. Bonds3

About 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile

3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile (PubChem CID 13177925) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
PubChem CID13177925
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
SMILESCC1(CCC#N)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H12N2O2/c1-13(8-5-9-14)12(16)17-11(15-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8H2,1H3
InChIKeyDZNPPNMXOZKFFS-UHFFFAOYSA-N
XLogP2.05
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile (CID 13177925) is 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile is CC1(CCC#N)N=C(c2ccccc2)OC1=O.
What is the InChIKey of 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile?
The InChIKey is DZNPPNMXOZKFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-13(8-5-9-14)12(16)17-11(15-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile?
3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile is sourced from PubChem (CID 13177925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).