4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

C13H15N3O — CID 117007007

IUPAC4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCCCCN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-2-3-6-16-12-7-10(8-14)4-5-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3
InChIKeyRBPUDCAJKQNQFC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.12
Rot. Bonds3

About 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (PubChem CID 117007007) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
PubChem CID117007007
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCCCCN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-2-3-6-16-12-7-10(8-14)4-5-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3
InChIKeyRBPUDCAJKQNQFC-UHFFFAOYSA-N
XLogP2.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007024
4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007008
1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 117031491
2-oxo-3,4-dihydroquinoxaline-1,7-dicarbonitrile
CID 117031304
7-chloro-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84624682
4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
CID 62876473
7-methoxy-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84623560
3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
CID 117031298
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
CID 139183648

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (CID 117007007) is 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is CCCCN1C(=O)CNc2ccc(C#N)cc21.
What is the InChIKey of 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The InChIKey is RBPUDCAJKQNQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-3-6-16-12-7-10(8-14)4-5-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3.
What are the key properties of 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117007007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).