1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile

C13H15N3O — CID 104720285

IUPAC1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
SMILESCC(C)CN1CC(=O)Nc2c(C#N)cccc21
InChIInChI=1S/C13H15N3O/c1-9(2)7-16-8-12(17)15-13-10(6-14)4-3-5-11(13)16/h3-5,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyQGPIXBQJSKDKBG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.97
Rot. Bonds2

About 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile

1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile (PubChem CID 104720285) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
PubChem CID104720285
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
SMILESCC(C)CN1CC(=O)Nc2c(C#N)cccc21
InChIInChI=1S/C13H15N3O/c1-9(2)7-16-8-12(17)15-13-10(6-14)4-3-5-11(13)16/h3-5,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyQGPIXBQJSKDKBG-UHFFFAOYSA-N
XLogP1.97
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720306
4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 113445144
4-(2-methylpropyl)-2-oxo-1,3-dihydroquinoxaline-5-carboxylic acid
CID 112577478
8-(aminomethyl)-4-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 115096601
8-amino-4-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 115096604
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 28822343
6-fluoro-7-iodo-4-(2-methylpropyl)-1,3-dihydroquinoxalin-2-one
CID 79296397
7-bromo-6-fluoro-4-(2-methylpropyl)-1,3-dihydroquinoxalin-2-one
CID 79295940
1,3-dimethyl-7-(2-methylpropyl)-4,6-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 79288918
7-fluoro-6-methoxy-4-(2-methylpropyl)-1,3-dihydroquinoxalin-2-one
CID 79295853
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
6-methoxy-1-propan-2-yl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 113393211

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile (CID 104720285) is 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile is CC(C)CN1CC(=O)Nc2c(C#N)cccc21.
What is the InChIKey of 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile?
The InChIKey is QGPIXBQJSKDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)7-16-8-12(17)15-13-10(6-14)4-3-5-11(13)16/h3-5,9H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile?
1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile is sourced from PubChem (CID 104720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).