potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate

C11H11KN2O6 — CID 45048612

IUPACpotassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C\c1cc(OC)ncc1[N+](=O)[O-].[K+]
InChIInChI=1S/C11H12N2O6.K/c1-3-19-11(15)9(14)4-7-5-10(18-2)12-6-8(7)13(16)17;/h4-6,14H,3H2,1-2H3;/q;+1/p-1/b9-4+;
InChIKeyRCJRGMPWYPRKKD-JOKMOOFLSA-M
MW306.32 g/mol
LogP-2.73
Rot. Bonds5

About potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate

potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate (PubChem CID 45048612) has the molecular formula C11H11KN2O6 and a molecular weight of 306.32 g/mol. Its IUPAC name is potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namepotassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
PubChem CID45048612
Molecular FormulaC11H11KN2O6
Molecular Weight306.32 g/mol
Exact Mass306.03
IUPAC Namepotassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C\c1cc(OC)ncc1[N+](=O)[O-].[K+]
InChIInChI=1S/C11H12N2O6.K/c1-3-19-11(15)9(14)4-7-5-10(18-2)12-6-8(7)13(16)17;/h4-6,14H,3H2,1-2H3;/q;+1/p-1/b9-4+;
InChIKeyRCJRGMPWYPRKKD-JOKMOOFLSA-M
XLogP-2.73
TPSA114.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-Methoxy-4-methyl-5-nitropyridine
CID 243169
2-Butoxy-5-nitropyridine
CID 246773
2-Methoxy-3-nitro-4-picoline
CID 10986645
(E)-2-(2-methoxy-3-nitro-4-pyridinyl)-N,N-dimethylethenamine
CID 10867913
2-Methoxy-5-nitro-4-pyridineacetic acid methyl ester
CID 11333606
Ethyl 3-(2-methoxy-5-nitro-4-pyridyl)-2-oxopropanoate
CID 21766023
2-Methoxy-3-methyl-5-nitropyridine
CID 40786904
(3-Nitro-5-trifluoromethyl-pyridin-2-yloxy)-acetic acid methyl ester
CID 66936440
(5-Fluoro-3-nitro-pyridin-2-yloxy)-acetic acid methyl ester
CID 66936775
4-Methyl-5-nitro-2-(2,2,2-trifluoro-1-trifluoromethylethoxy)pyridine
CID 86062444
2-Ethoxy-3-(fluoromethyl)-5-nitropyridine
CID 90443207
Butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 123250424

Frequently Asked Questions

What is the IUPAC name of potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate?
The IUPAC name of potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate (CID 45048612) is potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate.
What is the SMILES notation for potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate?
The canonical SMILES for potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate is CCOC(=O)/C([O-])=C\c1cc(OC)ncc1[N+](=O)[O-].[K+].
What is the InChIKey of potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate?
The InChIKey is RCJRGMPWYPRKKD-JOKMOOFLSA-M. The full InChI is InChI=1S/C11H12N2O6.K/c1-3-19-11(15)9(14)4-7-5-10(18-2)12-6-8(7)13(16)17;/h4-6,14H,3H2,1-2H3;/q;+1/p-1/b9-4+;.
What are the key properties of potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate?
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate has a molecular weight of 306.32 g/mol, XLogP of -2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 45048612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).