diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate

C12H14N2O7 — CID 19935590

IUPACdiethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C(=O)OCC
InChIInChI=1S/C12H14N2O7/c1-4-20-11(16)7-8(12(17)21-5-2)10(15)13-6(3)9(7)14(18)19/h4-5H2,1-3H3,(H,13,15)
InChIKeyRJSNJCJRPCCRSC-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.94
Rot. Bonds5

About diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate

diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate (PubChem CID 19935590) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
PubChem CID19935590
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Namediethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C(=O)OCC
InChIInChI=1S/C12H14N2O7/c1-4-20-11(16)7-8(12(17)21-5-2)10(15)13-6(3)9(7)14(18)19/h4-5H2,1-3H3,(H,13,15)
InChIKeyRJSNJCJRPCCRSC-UHFFFAOYSA-N
XLogP0.94
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 67458134
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
ethyl 7-methoxy-8-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 23463841
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate (CID 19935590) is diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate is CCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C(=O)OCC.
What is the InChIKey of diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate?
The InChIKey is RJSNJCJRPCCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-4-20-11(16)7-8(12(17)21-5-2)10(15)13-6(3)9(7)14(18)19/h4-5H2,1-3H3,(H,13,15).
What are the key properties of diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate?
diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate has a molecular weight of 298.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate is sourced from PubChem (CID 19935590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).