3-diethoxyphosphoryl-1-methylquinoxalin-2-one

C13H17N2O4P — CID 88586704

IUPAC3-diethoxyphosphoryl-1-methylquinoxalin-2-one
SMILESCCOP(=O)(OCC)c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C13H17N2O4P/c1-4-18-20(17,19-5-2)12-13(16)15(3)11-9-7-6-8-10(11)14-12/h6-9H,4-5H2,1-3H3
InChIKeyJZLMJJYDSMLDBL-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.82
Rot. Bonds5

About 3-diethoxyphosphoryl-1-methylquinoxalin-2-one

3-diethoxyphosphoryl-1-methylquinoxalin-2-one (PubChem CID 88586704) has the molecular formula C13H17N2O4P and a molecular weight of 296.26 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-methylquinoxalin-2-one
PubChem CID88586704
Molecular FormulaC13H17N2O4P
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name3-diethoxyphosphoryl-1-methylquinoxalin-2-one
SMILESCCOP(=O)(OCC)c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C13H17N2O4P/c1-4-18-20(17,19-5-2)12-13(16)15(3)11-9-7-6-8-10(11)14-12/h6-9H,4-5H2,1-3H3
InChIKeyJZLMJJYDSMLDBL-UHFFFAOYSA-N
XLogP1.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-diethoxyphosphoryl-1-methylquinoxalin-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-diethoxyphosphoryl-1-methylquinoxalin-2-one?
The IUPAC name of 3-diethoxyphosphoryl-1-methylquinoxalin-2-one (CID 88586704) is 3-diethoxyphosphoryl-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-1-methylquinoxalin-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-1-methylquinoxalin-2-one is CCOP(=O)(OCC)c1nc2ccccc2n(C)c1=O.
What is the InChIKey of 3-diethoxyphosphoryl-1-methylquinoxalin-2-one?
The InChIKey is JZLMJJYDSMLDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O4P/c1-4-18-20(17,19-5-2)12-13(16)15(3)11-9-7-6-8-10(11)14-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-1-methylquinoxalin-2-one?
3-diethoxyphosphoryl-1-methylquinoxalin-2-one has a molecular weight of 296.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-methylquinoxalin-2-one is sourced from PubChem (CID 88586704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).