2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate

C15H12N2O6 — CID 56796753

IUPAC2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H12N2O6/c1-9-12(17(20)21)7-4-8-13(9)23-15(19)11-6-3-5-10(16-11)14(18)22-2/h3-8H,1-2H3
InChIKeyYIYUNUTXEXIUTD-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.30
Rot. Bonds4

About 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate

2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate (PubChem CID 56796753) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
PubChem CID56796753
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H12N2O6/c1-9-12(17(20)21)7-4-8-13(9)23-15(19)11-6-3-5-10(16-11)14(18)22-2/h3-8H,1-2H3
InChIKeyYIYUNUTXEXIUTD-UHFFFAOYSA-N
XLogP2.30
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.30
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
CID 146083966
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375
6-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903322
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate (CID 56796753) is 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate?
The InChIKey is YIYUNUTXEXIUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-9-12(17(20)21)7-4-8-13(9)23-15(19)11-6-3-5-10(16-11)14(18)22-2/h3-8H,1-2H3.
What are the key properties of 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate?
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate has a molecular weight of 316.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 56796753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).