ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate

C9H8F2N2O5 — CID 133103109

IUPACethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-3-4(6(10)11)8(14)12-7(5)13(16)17/h3,6H,2H2,1H3,(H,12,14)
InChIKeyJOECASDZEANTAW-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.40
Rot. Bonds4

About ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 133103109) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
PubChem CID133103109
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Nameethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-3-4(6(10)11)8(14)12-7(5)13(16)17/h3,6H,2H2,1H3,(H,12,14)
InChIKeyJOECASDZEANTAW-UHFFFAOYSA-N
XLogP1.40
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
5-bromo-3-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130110143
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 5-(difluoromethyl)-2,6-difluoropyridine-3-carboxylate
CID 134677162
ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 134684512
ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 134674785

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate (CID 133103109) is ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)F)c(=O)[nH]c1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JOECASDZEANTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-3-4(6(10)11)8(14)12-7(5)13(16)17/h3,6H,2H2,1H3,(H,12,14).
What are the key properties of ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 262.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133103109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).