4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile

C10H9N3O — CID 117030793

IUPAC4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile
SMILESCN1C(=O)CN(C#N)c2ccccc21
InChIInChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-11)6-10(12)14/h2-5H,6H2,1H3
InChIKeyXHLPPTVFVLBPEG-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.95
Rot. Bonds

About 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile

4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile (PubChem CID 117030793) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile
PubChem CID117030793
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile
SMILESCN1C(=O)CN(C#N)c2ccccc21
InChIInChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-11)6-10(12)14/h2-5H,6H2,1H3
InChIKeyXHLPPTVFVLBPEG-UHFFFAOYSA-N
XLogP0.95
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile?
The IUPAC name of 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile (CID 117030793) is 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile.
What is the SMILES notation for 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile?
The canonical SMILES for 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile is CN1C(=O)CN(C#N)c2ccccc21.
What is the InChIKey of 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile?
The InChIKey is XHLPPTVFVLBPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-11)6-10(12)14/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile?
4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-2H-quinoxaline-1-carbonitrile is sourced from PubChem (CID 117030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).