[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

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Related Compounds

[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
2-Oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl 2-chloropyridine-3-carboxylate
CID 2365118
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2395259
{[4-(Morpholin-4-yl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2417505
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430446
2-Oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl 5,6-dichloropyridine-3-carboxylate
CID 2479238
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9389751
1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 16252484
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methylpropyl)carbamoyl]methyl 5,6-dichloropyridine-3-carboxylate
CID 24687534

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).