4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile

C21H13ClN4O — CID 143794044

IUPAC4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2C2=NC(c3cccc(Cl)c3)=NOC2)cc1
InChIInChI=1S/C21H13ClN4O/c22-17-4-1-3-16(11-17)21-25-19(13-27-26-21)18-5-2-10-24-20(18)15-8-6-14(12-23)7-9-15/h1-11H,13H2
InChIKeyAPNKYEORDKKZJI-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.45
Rot. Bonds3

About 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile

4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile (PubChem CID 143794044) has the molecular formula C21H13ClN4O and a molecular weight of 372.82 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile
PubChem CID143794044
Molecular FormulaC21H13ClN4O
Molecular Weight372.82 g/mol
Exact Mass372.08
IUPAC Name4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccc2C2=NC(c3cccc(Cl)c3)=NOC2)cc1
InChIInChI=1S/C21H13ClN4O/c22-17-4-1-3-16(11-17)21-25-19(13-27-26-21)18-5-2-10-24-20(18)15-8-6-14(12-23)7-9-15/h1-11H,13H2
InChIKeyAPNKYEORDKKZJI-UHFFFAOYSA-N
XLogP4.45
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile (CID 143794044) is 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2ncccc2C2=NC(c3cccc(Cl)c3)=NOC2)cc1.
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile?
The InChIKey is APNKYEORDKKZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O/c22-17-4-1-3-16(11-17)21-25-19(13-27-26-21)18-5-2-10-24-20(18)15-8-6-14(12-23)7-9-15/h1-11H,13H2.
What are the key properties of 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile?
4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile has a molecular weight of 372.82 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-chlorophenyl)-6H-1,2,4-oxadiazin-5-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 143794044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).