2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile

C18H12ClN3O2 — CID 5009065

IUPAC2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile
SMILESN#CCc1ccc(/N=C/c2nc(-c3ccc(Cl)cc3)oc2O)cc1
InChIInChI=1S/C18H12ClN3O2/c19-14-5-3-13(4-6-14)17-22-16(18(23)24-17)11-21-15-7-1-12(2-8-15)9-10-20/h1-8,11,23H,9H2/b21-11+
InChIKeyONAUDJWGKZRWRB-SRZZPIQSSA-N
MW337.77 g/mol
LogP4.52
Rot. Bonds4

About 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile

2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile (PubChem CID 5009065) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile
PubChem CID5009065
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile
SMILESN#CCc1ccc(/N=C/c2nc(-c3ccc(Cl)cc3)oc2O)cc1
InChIInChI=1S/C18H12ClN3O2/c19-14-5-3-13(4-6-14)17-22-16(18(23)24-17)11-21-15-7-1-12(2-8-15)9-10-20/h1-8,11,23H,9H2/b21-11+
InChIKeyONAUDJWGKZRWRB-SRZZPIQSSA-N
XLogP4.52
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile (CID 5009065) is 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile is N#CCc1ccc(/N=C/c2nc(-c3ccc(Cl)cc3)oc2O)cc1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile?
The InChIKey is ONAUDJWGKZRWRB-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c19-14-5-3-13(4-6-14)17-22-16(18(23)24-17)11-21-15-7-1-12(2-8-15)9-10-20/h1-8,11,23H,9H2/b21-11+.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile?
2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile has a molecular weight of 337.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile is sourced from PubChem (CID 5009065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).