4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile

C16H12N4O — CID 28713696

IUPAC4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc(-c3nnco3)c2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-4-6-13(7-5-12)10-18-15-3-1-2-14(8-15)16-20-19-11-21-16/h1-8,11,18H,10H2
InChIKeyBIOCEAUMSXNKQI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.22
Rot. Bonds4

About 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile

4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile (PubChem CID 28713696) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
PubChem CID28713696
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc(-c3nnco3)c2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-4-6-13(7-5-12)10-18-15-3-1-2-14(8-15)16-20-19-11-21-16/h1-8,11,18H,10H2
InChIKeyBIOCEAUMSXNKQI-UHFFFAOYSA-N
XLogP3.22
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile (CID 28713696) is 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2cccc(-c3nnco3)c2)cc1.
What is the InChIKey of 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
The InChIKey is BIOCEAUMSXNKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-9-12-4-6-13(7-5-12)10-18-15-3-1-2-14(8-15)16-20-19-11-21-16/h1-8,11,18H,10H2.
What are the key properties of 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile?
4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 28713696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).