ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate

C12H14N2O6 — CID 142786631

IUPACethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(OCC)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-19-11-6-8(9(7-13-11)14(17)18)5-10(15)12(16)20-4-2/h6-7H,3-5H2,1-2H3
InChIKeyNQKFMZRCNBQWLT-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.06
Rot. Bonds7

About ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate

ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate (PubChem CID 142786631) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
PubChem CID142786631
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(OCC)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-19-11-6-8(9(7-13-11)14(17)18)5-10(15)12(16)20-4-2/h6-7H,3-5H2,1-2H3
InChIKeyNQKFMZRCNBQWLT-UHFFFAOYSA-N
XLogP1.06
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
CID 158004649
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate (CID 142786631) is ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(OCC)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate?
The InChIKey is NQKFMZRCNBQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-11-6-8(9(7-13-11)14(17)18)5-10(15)12(16)20-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate?
ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate has a molecular weight of 282.25 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate is sourced from PubChem (CID 142786631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).