diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate

C12H14N2O6 — CID 18937855

IUPACdiethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C)nc1C(=O)OCC
InChIInChI=1S/C12H14N2O6/c1-4-19-11(15)8-6-9(14(17)18)7(3)13-10(8)12(16)20-5-2/h6H,4-5H2,1-3H3
InChIKeyIBJZRHCUWUEGNC-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.65
Rot. Bonds5

About diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate

diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate (PubChem CID 18937855) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
PubChem CID18937855
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namediethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C)nc1C(=O)OCC
InChIInChI=1S/C12H14N2O6/c1-4-19-11(15)8-6-9(14(17)18)7(3)13-10(8)12(16)20-5-2/h6H,4-5H2,1-3H3
InChIKeyIBJZRHCUWUEGNC-UHFFFAOYSA-N
XLogP1.65
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
CID 86241543
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate
CID 54542288

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate (CID 18937855) is diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(C)nc1C(=O)OCC.
What is the InChIKey of diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate?
The InChIKey is IBJZRHCUWUEGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-4-19-11(15)8-6-9(14(17)18)7(3)13-10(8)12(16)20-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate?
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate has a molecular weight of 282.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate is sourced from PubChem (CID 18937855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).