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

C13H15N3O — CID 117007008

IUPAC4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCC(C)CN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-9(2)8-16-12-5-10(6-14)3-4-11(12)15-7-13(16)17/h3-5,9,15H,7-8H2,1-2H3
InChIKeyFBTIWIRUEWAYDF-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.97
Rot. Bonds2

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

4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (PubChem CID 117007008) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
PubChem CID117007008
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESCC(C)CN1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-9(2)8-16-12-5-10(6-14)3-4-11(12)15-7-13(16)17/h3-5,9,15H,7-8H2,1-2H3
InChIKeyFBTIWIRUEWAYDF-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (CID 117007008) is 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is CC(C)CN1C(=O)CNc2ccc(C#N)cc21.
What is the InChIKey of 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The InChIKey is FBTIWIRUEWAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)8-16-12-5-10(6-14)3-4-11(12)15-7-13(16)17/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-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 4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117007008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).