ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate

C17H17N3O6 — CID 54542288

IUPACethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)OCC)c([N+](=O)[O-])n2)nc1C
InChIInChI=1S/C17H17N3O6/c1-4-25-16(21)11-6-8-13(18-10(11)3)14-9-7-12(17(22)26-5-2)15(19-14)20(23)24/h6-9H,4-5H2,1-3H3
InChIKeyZEBNMSJKSIWJHP-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.71
Rot. Bonds6

About ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate

ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate (PubChem CID 54542288) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate
PubChem CID54542288
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Nameethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)OCC)c([N+](=O)[O-])n2)nc1C
InChIInChI=1S/C17H17N3O6/c1-4-25-16(21)11-6-8-13(18-10(11)3)14-9-7-12(17(22)26-5-2)15(19-14)20(23)24/h6-9H,4-5H2,1-3H3
InChIKeyZEBNMSJKSIWJHP-UHFFFAOYSA-N
XLogP2.71
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 6-(3,5-dimethylphenyl)-2-methylpyridine-3-carboxylate
CID 115917484
ethyl 6-(4-ethoxyphenyl)-2-methylpyridine-3-carboxylate
CID 115917504
ethyl 6-(2,5-dimethylphenyl)-2-methylpyridine-3-carboxylate
CID 115917530
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 6-(2,2-difluoroethoxy)-2-methylpyridine-3-carboxylate
CID 87426994
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate (CID 54542288) is ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(C(=O)OCC)c([N+](=O)[O-])n2)nc1C.
What is the InChIKey of ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate?
The InChIKey is ZEBNMSJKSIWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-4-25-16(21)11-6-8-13(18-10(11)3)14-9-7-12(17(22)26-5-2)15(19-14)20(23)24/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate?
ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-ethoxycarbonyl-6-nitro-2-pyridinyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 54542288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).