3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile

C22H15N3O — CID 129286459

IUPAC3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H15N3O/c23-14-17-9-6-10-18(13-17)21-22(26)25(15-16-7-2-1-3-8-16)20-12-5-4-11-19(20)24-21/h1-13H,15H2
InChIKeyVJELAGOVJXSLIG-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.98
Rot. Bonds3

About 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile

3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile (PubChem CID 129286459) has the molecular formula C22H15N3O and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile
PubChem CID129286459
Molecular FormulaC22H15N3O
Molecular Weight337.38 g/mol
Exact Mass337.12
IUPAC Name3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H15N3O/c23-14-17-9-6-10-18(13-17)21-22(26)25(15-16-7-2-1-3-8-16)20-12-5-4-11-19(20)24-21/h1-13H,15H2
InChIKeyVJELAGOVJXSLIG-UHFFFAOYSA-N
XLogP3.98
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile?
The IUPAC name of 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile (CID 129286459) is 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile?
The canonical SMILES for 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile is N#Cc1cccc(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile?
The InChIKey is VJELAGOVJXSLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O/c23-14-17-9-6-10-18(13-17)21-22(26)25(15-16-7-2-1-3-8-16)20-12-5-4-11-19(20)24-21/h1-13H,15H2.
What are the key properties of 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile?
3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-3-oxoquinoxalin-2-yl)benzonitrile is sourced from PubChem (CID 129286459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).