3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile

C17H10BrN3O — CID 166214507

IUPAC3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C17H10BrN3O/c18-15-7-2-1-6-14(15)17-20-16(22-21-17)9-8-12-4-3-5-13(10-12)11-19/h1-10H/b9-8+
InChIKeyDPERJJVIENJQIW-CMDGGOBGSA-N
MW352.19 g/mol
LogP4.54
Rot. Bonds3

About 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile

3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile (PubChem CID 166214507) has the molecular formula C17H10BrN3O and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile
PubChem CID166214507
Molecular FormulaC17H10BrN3O
Molecular Weight352.19 g/mol
Exact Mass351.00
IUPAC Name3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C17H10BrN3O/c18-15-7-2-1-6-14(15)17-20-16(22-21-17)9-8-12-4-3-5-13(10-12)11-19/h1-10H/b9-8+
InChIKeyDPERJJVIENJQIW-CMDGGOBGSA-N
XLogP4.54
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 63773373
3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340239
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106524282
3-[(E)-2-pyridin-2-ylethenyl]benzonitrile
CID 18763276
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-(fluoren-9-ylidenemethyl)benzonitrile
CID 86158959
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
4-[(E)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342442
3-[(E)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340149
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524281
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928412
3-(2-bromophenyl)-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 102218667

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile (CID 166214507) is 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile is N#Cc1cccc(/C=C/c2nc(-c3ccccc3Br)no2)c1.
What is the InChIKey of 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile?
The InChIKey is DPERJJVIENJQIW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H10BrN3O/c18-15-7-2-1-6-14(15)17-20-16(22-21-17)9-8-12-4-3-5-13(10-12)11-19/h1-10H/b9-8+.
What are the key properties of 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile?
3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile has a molecular weight of 352.19 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile is sourced from PubChem (CID 166214507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).