4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C17H14N2O — CID 71562092

IUPAC4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H14N2O/c18-12-14-6-8-15(9-7-14)17-11-16(20-19-17)10-13-4-2-1-3-5-13/h1-9,16H,10-11H2/t16-/m1/s1
InChIKeyPXLRIDIOCCNJAD-MRXNPFEDSA-N
MW262.31 g/mol
LogP3.29
Rot. Bonds3

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

4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 71562092) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID71562092
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H14N2O/c18-12-14-6-8-15(9-7-14)17-11-16(20-19-17)10-13-4-2-1-3-5-13/h1-9,16H,10-11H2/t16-/m1/s1
InChIKeyPXLRIDIOCCNJAD-MRXNPFEDSA-N
XLogP3.29
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544914
(5S)-5-benzyl-3-naphthalen-2-yl-4,5-dihydro-1,2-oxazole
CID 71561705
3-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 71561964
(5R)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561970
5-benzyl-3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544959
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544919
(5S)-5-benzyl-3-naphthalen-1-yl-4,5-dihydro-1,2-oxazole
CID 71561575
4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71466786
S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
CID 100949116
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 71562092) is 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is PXLRIDIOCCNJAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14N2O/c18-12-14-6-8-15(9-7-14)17-11-16(20-19-17)10-13-4-2-1-3-5-13/h1-9,16H,10-11H2/t16-/m1/s1.
What are the key properties of 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 71562092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).