3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one

C13H14N2O — CID 71692507

IUPAC3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one
SMILESC#CCN1C(=O)C(C)(C)Nc2ccccc21
InChIInChI=1S/C13H14N2O/c1-4-9-15-11-8-6-5-7-10(11)14-13(2,3)12(15)16/h1,5-8,14H,9H2,2-3H3
InChIKeyGJFHWHGPAQQKTA-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.86
Rot. Bonds1

About 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one

3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one (PubChem CID 71692507) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one
PubChem CID71692507
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one
SMILESC#CCN1C(=O)C(C)(C)Nc2ccccc21
InChIInChI=1S/C13H14N2O/c1-4-9-15-11-8-6-5-7-10(11)14-13(2,3)12(15)16/h1,5-8,14H,9H2,2-3H3
InChIKeyGJFHWHGPAQQKTA-UHFFFAOYSA-N
XLogP1.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one 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 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one (CID 71692507) is 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one is C#CCN1C(=O)C(C)(C)Nc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one?
The InChIKey is GJFHWHGPAQQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-4-9-15-11-8-6-5-7-10(11)14-13(2,3)12(15)16/h1,5-8,14H,9H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one?
3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one has a molecular weight of 214.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-prop-2-ynyl-4H-quinoxalin-2-one is sourced from PubChem (CID 71692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).