1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile

C13H12N4O — CID 117031604

IUPAC1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
SMILESCN1C(=O)CN(CCC#N)c2ccc(C#N)cc21
InChIInChI=1S/C13H12N4O/c1-16-12-7-10(8-15)3-4-11(12)17(6-2-5-14)9-13(16)18/h3-4,7H,2,6,9H2,1H3
InChIKeyYYBQOVVZERMATM-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.25
Rot. Bonds2

About 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile

1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile (PubChem CID 117031604) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
PubChem CID117031604
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
SMILESCN1C(=O)CN(CCC#N)c2ccc(C#N)cc21
InChIInChI=1S/C13H12N4O/c1-16-12-7-10(8-15)3-4-11(12)17(6-2-5-14)9-13(16)18/h3-4,7H,2,6,9H2,1H3
InChIKeyYYBQOVVZERMATM-UHFFFAOYSA-N
XLogP1.25
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-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

1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 70656402
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031391
1-methyl-2-oxo-4-propan-2-yl-3H-quinoxaline-6-carbonitrile
CID 117007080
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641869
4-(1-amino-2-methylpropan-2-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031386
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile
CID 117031070
4-(azetidin-3-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031393
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84631294
4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
CID 117031575
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile?
The IUPAC name of 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile (CID 117031604) is 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile?
The canonical SMILES for 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile is CN1C(=O)CN(CCC#N)c2ccc(C#N)cc21.
What is the InChIKey of 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile?
The InChIKey is YYBQOVVZERMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-16-12-7-10(8-15)3-4-11(12)17(6-2-5-14)9-13(16)18/h3-4,7H,2,6,9H2,1H3.
What are the key properties of 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile?
1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117031604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).