ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate

C9H8F2N2O5 — CID 133103096

IUPACethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(O)c(C(F)F)n1
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-5(13(16)17)7(14)6(12-4)8(10)11/h3,8,14H,2H2,1H3
InChIKeyARVOHFLIFXQCOW-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.81
Rot. Bonds4

About ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate

ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate (PubChem CID 133103096) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
PubChem CID133103096
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Nameethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(O)c(C(F)F)n1
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-5(13(16)17)7(14)6(12-4)8(10)11/h3,8,14H,2H2,1H3
InChIKeyARVOHFLIFXQCOW-UHFFFAOYSA-N
XLogP1.81
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134670947
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
6-amino-2-(difluoromethyl)-4-nitropyridin-3-ol
CID 130104611
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 6-(difluoromethyl)-4-fluoro-5-methylpyridine-2-carboxylate
CID 133105058
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 4-chloro-6-(difluoromethyl)-5-methylpyridine-2-carboxylate
CID 134663788
ethyl 6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 133093182
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085207

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate (CID 133103096) is ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(O)c(C(F)F)n1.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate?
The InChIKey is ARVOHFLIFXQCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-5(13(16)17)7(14)6(12-4)8(10)11/h3,8,14H,2H2,1H3.
What are the key properties of ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate?
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate has a molecular weight of 262.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 133103096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).