1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid

C11H11N3O2 — CID 117031262

IUPAC1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
SMILESN#CCN1CCNc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H11N3O2/c12-3-5-14-6-4-13-9-7-8(11(15)16)1-2-10(9)14/h1-2,7,13H,4-6H2,(H,15,16)
InChIKeyIGCPJXOYLMVKSL-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.14
Rot. Bonds2

About 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid

1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid (PubChem CID 117031262) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
PubChem CID117031262
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
SMILESN#CCN1CCNc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H11N3O2/c12-3-5-14-6-4-13-9-7-8(11(15)16)1-2-10(9)14/h1-2,7,13H,4-6H2,(H,15,16)
InChIKeyIGCPJXOYLMVKSL-UHFFFAOYSA-N
XLogP1.14
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid (CID 117031262) is 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid is N#CCN1CCNc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The InChIKey is IGCPJXOYLMVKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-3-5-14-6-4-13-9-7-8(11(15)16)1-2-10(9)14/h1-2,7,13H,4-6H2,(H,15,16).
What are the key properties of 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 117031262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).