1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile

C13H15N3O — CID 117007061

IUPAC1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile
SMILESCC(C)N1C(=O)CN(C)c2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-9(2)16-12-6-10(7-14)4-5-11(12)15(3)8-13(16)17/h4-6,9H,8H2,1-3H3
InChIKeyAHZUYZKZEFCAOO-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.75
Rot. Bonds1

About 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile

1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile (PubChem CID 117007061) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile
PubChem CID117007061
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile
SMILESCC(C)N1C(=O)CN(C)c2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-9(2)16-12-6-10(7-14)4-5-11(12)15(3)8-13(16)17/h4-6,9H,8H2,1-3H3
InChIKeyAHZUYZKZEFCAOO-UHFFFAOYSA-N
XLogP1.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4-methyl-1-propan-2-yl-3H-quinoxalin-2-one
CID 117006371
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007198
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192
1-methyl-2-oxo-4-propan-2-yl-3H-quinoxaline-6-carbonitrile
CID 117007080
4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
CID 117031575
1-(1-amino-2-methylpropan-2-yl)-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031561
4-(2-amino-2-methylpropyl)-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117031361
1-cyclopentyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007200
1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 70656402
1-methyl-3-propan-2-ylimidazolidine-2,4-dione
CID 18669456
4-(3-amino-2-methylpropyl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031391

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile?
The IUPAC name of 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile (CID 117007061) is 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile?
The canonical SMILES for 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile is CC(C)N1C(=O)CN(C)c2ccc(C#N)cc21.
What is the InChIKey of 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile?
The InChIKey is AHZUYZKZEFCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)16-12-6-10(7-14)4-5-11(12)15(3)8-13(16)17/h4-6,9H,8H2,1-3H3.
What are the key properties of 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile?
1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-4-propan-2-yl-2H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117007061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).