2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

C12H12N2O2 — CID 51674838

IUPAC2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESCOc1ccc(C2=NO[C@H](CC#N)C2)cc1
InChIInChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-8-11(6-7-13)16-14-12/h2-5,11H,6,8H2,1H3/t11-/m1/s1
InChIKeyTUEHDDVEHOZPJV-LLVKDONJSA-N
MW216.24 g/mol
LogP2.10
Rot. Bonds3

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

2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (PubChem CID 51674838) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
PubChem CID51674838
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESCOc1ccc(C2=NO[C@H](CC#N)C2)cc1
InChIInChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-8-11(6-7-13)16-14-12/h2-5,11H,6,8H2,1H3/t11-/m1/s1
InChIKeyTUEHDDVEHOZPJV-LLVKDONJSA-N
XLogP2.10
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The IUPAC name of 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (CID 51674838) is 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The canonical SMILES for 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is COc1ccc(C2=NO[C@H](CC#N)C2)cc1.
What is the InChIKey of 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The InChIKey is TUEHDDVEHOZPJV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-8-11(6-7-13)16-14-12/h2-5,11H,6,8H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is sourced from PubChem (CID 51674838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).