3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile

C13H14N2O — CID 67112609

IUPAC3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESCC(C)[C@H]1COC(c2cccc(C#N)c2)=N1
InChIInChI=1S/C13H14N2O/c1-9(2)12-8-16-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,9,12H,8H2,1-2H3/t12-/m1/s1
InChIKeyYPMIKWKQUDFKIV-GFCCVEGCSA-N
MW214.27 g/mol
LogP2.36
Rot. Bonds2

About 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile

3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (PubChem CID 67112609) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
PubChem CID67112609
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESCC(C)[C@H]1COC(c2cccc(C#N)c2)=N1
InChIInChI=1S/C13H14N2O/c1-9(2)12-8-16-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,9,12H,8H2,1-2H3/t12-/m1/s1
InChIKeyYPMIKWKQUDFKIV-GFCCVEGCSA-N
XLogP2.36
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (CID 67112609) is 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is CC(C)[C@H]1COC(c2cccc(C#N)c2)=N1.
What is the InChIKey of 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is YPMIKWKQUDFKIV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9(2)12-8-16-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,9,12H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 67112609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).