4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile

C16H9ClN2O — CID 624441

IUPAC4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H9ClN2O/c17-14-7-5-12(6-8-14)15-10-19-16(20-15)13-3-1-11(9-18)2-4-13/h1-8,10H
InChIKeyLJSXXUKLZDAKDP-UHFFFAOYSA-N
MW280.71 g/mol
LogP4.53
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile

4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile (PubChem CID 624441) has the molecular formula C16H9ClN2O and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile
PubChem CID624441
Molecular FormulaC16H9ClN2O
Molecular Weight280.71 g/mol
Exact Mass280.04
IUPAC Name4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H9ClN2O/c17-14-7-5-12(6-8-14)15-10-19-16(20-15)13-3-1-11(9-18)2-4-13/h1-8,10H
InChIKeyLJSXXUKLZDAKDP-UHFFFAOYSA-N
XLogP4.53
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile (CID 624441) is 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile is N#Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is LJSXXUKLZDAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O/c17-14-7-5-12(6-8-14)15-10-19-16(20-15)13-3-1-11(9-18)2-4-13/h1-8,10H.
What are the key properties of 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile?
4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 280.71 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 624441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).