2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile

C13H15N3O — CID 84792828

IUPAC2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile
SMILESCC(C#N)c1ccc2c(c1)NC(C)(C)C(=O)N2
InChIInChI=1S/C13H15N3O/c1-8(7-14)9-4-5-10-11(6-9)16-13(2,3)12(17)15-10/h4-6,8,16H,1-3H3,(H,15,17)
InChIKeyFYXUXNDRUAGCOV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.46
Rot. Bonds1

About 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile

2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile (PubChem CID 84792828) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile
PubChem CID84792828
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile
SMILESCC(C#N)c1ccc2c(c1)NC(C)(C)C(=O)N2
InChIInChI=1S/C13H15N3O/c1-8(7-14)9-4-5-10-11(6-9)16-13(2,3)12(17)15-10/h4-6,8,16H,1-3H3,(H,15,17)
InChIKeyFYXUXNDRUAGCOV-UHFFFAOYSA-N
XLogP2.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
CID 84784648
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-6-sulfonyl chloride
CID 84713969
3,3-dimethyl-1,4-dihydroquinoxalin-2-one;ethane
CID 90978779
6-propan-2-ylspiro[1,4-dihydroquinoxaline-3,1'-cyclopentane]-2-one
CID 169049710
3,3-dimethyl-7-propan-2-yl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 84627160
2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994643
5-(2-amino-1-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 82496319
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
2-(methylamino)-2-(2-oxo-1,3-dihydroindol-5-yl)acetonitrile
CID 116955002
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile?
The IUPAC name of 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile (CID 84792828) is 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile?
The canonical SMILES for 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile is CC(C#N)c1ccc2c(c1)NC(C)(C)C(=O)N2.
What is the InChIKey of 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile?
The InChIKey is FYXUXNDRUAGCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8(7-14)9-4-5-10-11(6-9)16-13(2,3)12(17)15-10/h4-6,8,16H,1-3H3,(H,15,17).
What are the key properties of 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile?
2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxo-1,4-dihydroquinoxalin-6-yl)propanenitrile is sourced from PubChem (CID 84792828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).