1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile

C12H13N3O — CID 117031662

IUPAC1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
SMILESCC(=O)CN1CCNc2cc(C#N)ccc21
InChIInChI=1S/C12H13N3O/c1-9(16)8-15-5-4-14-11-6-10(7-13)2-3-12(11)15/h2-3,6,14H,4-5,8H2,1H3
InChIKeyNEUXWBRQEQGPGH-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.38
Rot. Bonds2

About 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile

1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile (PubChem CID 117031662) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
PubChem CID117031662
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
SMILESCC(=O)CN1CCNc2cc(C#N)ccc21
InChIInChI=1S/C12H13N3O/c1-9(16)8-15-5-4-14-11-6-10(7-13)2-3-12(11)15/h2-3,6,14H,4-5,8H2,1H3
InChIKeyNEUXWBRQEQGPGH-UHFFFAOYSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031652
4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
CID 117031643
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031268
1-piperidin-4-yl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031626
1-cyclohexyl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117007237
1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 117031491
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
4-(3-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 117031414
methyl 2-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 122149581
1-[3-(dimethylamino)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carbonitrile
CID 117007172
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The IUPAC name of 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile (CID 117031662) is 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The canonical SMILES for 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile is CC(=O)CN1CCNc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The InChIKey is NEUXWBRQEQGPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(16)8-15-5-4-14-11-6-10(7-13)2-3-12(11)15/h2-3,6,14H,4-5,8H2,1H3.
What are the key properties of 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117031662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).