3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile

C16H9Cl2N3O2 — CID 78814942

IUPAC3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O2/c17-12-4-2-1-3-11(12)16-21-20-15(23-16)9-22-14-6-5-10(8-19)7-13(14)18/h1-7H,9H2
InChIKeyQWKYFZICKXHBHP-UHFFFAOYSA-N
MW346.17 g/mol
LogP4.49
Rot. Bonds4

About 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile

3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile (PubChem CID 78814942) has the molecular formula C16H9Cl2N3O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
PubChem CID78814942
Molecular FormulaC16H9Cl2N3O2
Molecular Weight346.17 g/mol
Exact Mass345.01
IUPAC Name3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O2/c17-12-4-2-1-3-11(12)16-21-20-15(23-16)9-22-14-6-5-10(8-19)7-13(14)18/h1-7H,9H2
InChIKeyQWKYFZICKXHBHP-UHFFFAOYSA-N
XLogP4.49
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile (CID 78814942) is 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile is N#Cc1ccc(OCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile?
The InChIKey is QWKYFZICKXHBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2/c17-12-4-2-1-3-11(12)16-21-20-15(23-16)9-22-14-6-5-10(8-19)7-13(14)18/h1-7H,9H2.
What are the key properties of 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile?
3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile has a molecular weight of 346.17 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 78814942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).