ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate

C9H9ClN2O5 — CID 59225794

IUPACethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(OC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H9ClN2O5/c1-3-17-9(13)5-4-11-8(16-2)7(6(5)10)12(14)15/h4H,3H2,1-2H3
InChIKeyOEGBHWXKKYNQGK-UHFFFAOYSA-N
MW260.63 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate

ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate (PubChem CID 59225794) has the molecular formula C9H9ClN2O5 and a molecular weight of 260.63 g/mol. Its IUPAC name is ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
PubChem CID59225794
Molecular FormulaC9H9ClN2O5
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Nameethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(OC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H9ClN2O5/c1-3-17-9(13)5-4-11-8(16-2)7(6(5)10)12(14)15/h4H,3H2,1-2H3
InChIKeyOEGBHWXKKYNQGK-UHFFFAOYSA-N
XLogP1.83
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
CID 163367194
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 8-chloro-3-methylpyrido[2,3-b]pyrazine-7-carboxylate
CID 18342946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate (CID 59225794) is ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(OC)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate?
The InChIKey is OEGBHWXKKYNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O5/c1-3-17-9(13)5-4-11-8(16-2)7(6(5)10)12(14)15/h4H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate?
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate has a molecular weight of 260.63 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 59225794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).