3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile

C16H8N2O — CID 21413796

IUPAC3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile
SMILESN#CC1=Cc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C16H8N2O/c17-9-12-8-11-7-10(5-6-13(11)12)16-18-14-3-1-2-4-15(14)19-16/h1-8H
InChIKeyWSLJOVZDCOUSIQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.87
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile

3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile (PubChem CID 21413796) has the molecular formula C16H8N2O and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile
PubChem CID21413796
Molecular FormulaC16H8N2O
Molecular Weight244.25 g/mol
Exact Mass244.06
IUPAC Name3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile
SMILESN#CC1=Cc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C16H8N2O/c17-9-12-8-11-7-10(5-6-13(11)12)16-18-14-3-1-2-4-15(14)19-16/h1-8H
InChIKeyWSLJOVZDCOUSIQ-UHFFFAOYSA-N
XLogP3.87
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
2-[4-(1,3-benzoxazol-2-yl)-2-hydroxyphenyl]acetonitrile
CID 10149217
3-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 155067679
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole
CID 23617976
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
3-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170027880
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile (CID 21413796) is 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile is N#CC1=Cc2cc(-c3nc4ccccc4o3)ccc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile?
The InChIKey is WSLJOVZDCOUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O/c17-9-12-8-11-7-10(5-6-13(11)12)16-18-14-3-1-2-4-15(14)19-16/h1-8H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile?
3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile is sourced from PubChem (CID 21413796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).