3-[methyl(quinoxalin-2-yl)amino]benzonitrile

C16H12N4 — CID 62982621

IUPAC3-[methyl(quinoxalin-2-yl)amino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cnc2ccccc2n1
InChIInChI=1S/C16H12N4/c1-20(13-6-4-5-12(9-13)10-17)16-11-18-14-7-2-3-8-15(14)19-16/h2-9,11H,1H3
InChIKeyJJTKLSTWAKWUAM-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.27
Rot. Bonds2

About 3-[methyl(quinoxalin-2-yl)amino]benzonitrile

3-[methyl(quinoxalin-2-yl)amino]benzonitrile (PubChem CID 62982621) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[methyl(quinoxalin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl(quinoxalin-2-yl)amino]benzonitrile
PubChem CID62982621
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[methyl(quinoxalin-2-yl)amino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cnc2ccccc2n1
InChIInChI=1S/C16H12N4/c1-20(13-6-4-5-12(9-13)10-17)16-11-18-14-7-2-3-8-15(14)19-16/h2-9,11H,1H3
InChIKeyJJTKLSTWAKWUAM-UHFFFAOYSA-N
XLogP3.27
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-aminopyrazin-2-yl)-methylamino]benzonitrile
CID 80648145
3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile
CID 103963260
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
3-[methyl-(2-methylquinolin-4-yl)amino]benzonitrile
CID 62980889
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428
3-[[2-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
CID 80824345
3-[methyl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]benzonitrile
CID 115372194
3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102718398
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102715859
3-[methyl-(1-methylimidazol-2-yl)amino]benzonitrile
CID 62981408

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(quinoxalin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[methyl(quinoxalin-2-yl)amino]benzonitrile (CID 62982621) is 3-[methyl(quinoxalin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[methyl(quinoxalin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[methyl(quinoxalin-2-yl)amino]benzonitrile is CN(c1cccc(C#N)c1)c1cnc2ccccc2n1.
What is the InChIKey of 3-[methyl(quinoxalin-2-yl)amino]benzonitrile?
The InChIKey is JJTKLSTWAKWUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-20(13-6-4-5-12(9-13)10-17)16-11-18-14-7-2-3-8-15(14)19-16/h2-9,11H,1H3.
What are the key properties of 3-[methyl(quinoxalin-2-yl)amino]benzonitrile?
3-[methyl(quinoxalin-2-yl)amino]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(quinoxalin-2-yl)amino]benzonitrile is sourced from PubChem (CID 62982621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).