4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

C14H17N3O — CID 117007024

IUPAC4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCC(C)CCN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C14H17N3O/c1-10(2)5-6-17-13-7-11(8-15)3-4-12(13)16-9-14(17)18/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyRYQKWLGHUAKVNB-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.36
Rot. Bonds3

About 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (PubChem CID 117007024) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
PubChem CID117007024
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCC(C)CCN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C14H17N3O/c1-10(2)5-6-17-13-7-11(8-15)3-4-12(13)16-9-14(17)18/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyRYQKWLGHUAKVNB-UHFFFAOYSA-N
XLogP2.36
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007008
4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007007
7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one
CID 117006307
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 117031491
2-oxo-3,4-dihydroquinoxaline-1,7-dicarbonitrile
CID 117031304
3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
CID 117031298
4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007198
4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
CID 62876473
3-oxo-4-(4-oxocyclohexyl)-1,2-dihydroquinoxaline-6-carbonitrile
CID 117031312
7-chloro-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84624682
3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84625872

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (CID 117007024) is 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is CC(C)CCN1C(=O)CNc2ccc(C#N)cc21.
What is the InChIKey of 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The InChIKey is RYQKWLGHUAKVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(2)5-6-17-13-7-11(8-15)3-4-12(13)16-9-14(17)18/h3-4,7,10,16H,5-6,9H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).