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

C12H13N3O2 — CID 45102445

IUPAC3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC[C@H]2COC(N)=N2)c1
InChIInChI=1S/C12H13N3O2/c13-7-9-2-1-3-11(6-9)16-5-4-10-8-17-12(14)15-10/h1-3,6,10H,4-5,8H2,(H2,14,15)/t10-/m0/s1
InChIKeyOCAKUYANZMYTRV-JTQLQIEISA-N
MW231.25 g/mol
LogP1.04
Rot. Bonds4

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

3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile (PubChem CID 45102445) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile
PubChem CID45102445
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC[C@H]2COC(N)=N2)c1
InChIInChI=1S/C12H13N3O2/c13-7-9-2-1-3-11(6-9)16-5-4-10-8-17-12(14)15-10/h1-3,6,10H,4-5,8H2,(H2,14,15)/t10-/m0/s1
InChIKeyOCAKUYANZMYTRV-JTQLQIEISA-N
XLogP1.04
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile (CID 45102445) is 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile is N#Cc1cccc(OCC[C@H]2COC(N)=N2)c1.
What is the InChIKey of 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile?
The InChIKey is OCAKUYANZMYTRV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-9-2-1-3-11(6-9)16-5-4-10-8-17-12(14)15-10/h1-3,6,10H,4-5,8H2,(H2,14,15)/t10-/m0/s1.
What are the key properties of 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile?
3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]benzonitrile is sourced from PubChem (CID 45102445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).