1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid

C11H9N3O3 — CID 117031167

IUPAC1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid
SMILESN#CCN1C(=O)CNc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H9N3O3/c12-3-4-14-9-2-1-7(11(16)17)5-8(9)13-6-10(14)15/h1-2,5,13H,4,6H2,(H,16,17)
InChIKeyORXAYIJMLSCIFN-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.67
Rot. Bonds2

About 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid

1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid (PubChem CID 117031167) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid
PubChem CID117031167
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid
SMILESN#CCN1C(=O)CNc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H9N3O3/c12-3-4-14-9-2-1-7(11(16)17)5-8(9)13-6-10(14)15/h1-2,5,13H,4,6H2,(H,16,17)
InChIKeyORXAYIJMLSCIFN-UHFFFAOYSA-N
XLogP0.67
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid (CID 117031167) is 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid is N#CCN1C(=O)CNc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is ORXAYIJMLSCIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-3-4-14-9-2-1-7(11(16)17)5-8(9)13-6-10(14)15/h1-2,5,13H,4,6H2,(H,16,17).
What are the key properties of 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid?
1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 117031167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).