[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

C16H11Cl2N3O4 — CID 2094846

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2N1
InChIInChI=1S/C16H11Cl2N3O4/c17-10-5-9(6-19-15(10)18)16(24)25-8-14(23)21-7-13(22)20-11-3-1-2-4-12(11)21/h1-6H,7-8H2,(H,20,22)
InChIKeyJSWAJKWWJSQLID-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.53
Rot. Bonds3

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2094846) has the molecular formula C16H11Cl2N3O4 and a molecular weight of 380.19 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2094846
Molecular FormulaC16H11Cl2N3O4
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2N1
InChIInChI=1S/C16H11Cl2N3O4/c17-10-5-9(6-19-15(10)18)16(24)25-8-14(23)21-7-13(22)20-11-3-1-2-4-12(11)21/h1-6H,7-8H2,(H,20,22)
InChIKeyJSWAJKWWJSQLID-UHFFFAOYSA-N
XLogP2.53
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate 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 [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 2094846) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is O=C1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is JSWAJKWWJSQLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4/c17-10-5-9(6-19-15(10)18)16(24)25-8-14(23)21-7-13(22)20-11-3-1-2-4-12(11)21/h1-6H,7-8H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 380.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2094846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).