ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate

C9H8F2N2O5 — CID 133102808

IUPACethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-6(13(16)17)4(7(10)11)3-12-8(5)14/h3,7H,2H2,1H3,(H,12,14)
InChIKeyMVYXVGLGMGCVNZ-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.40
Rot. Bonds4

About ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate

ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 133102808) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
PubChem CID133102808
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Nameethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-6(13(16)17)4(7(10)11)3-12-8(5)14/h3,7H,2H2,1H3,(H,12,14)
InChIKeyMVYXVGLGMGCVNZ-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 5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridine-4-carboxylate
CID 133103615
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride
CID 133103135
diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
CID 19935590
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
5-(difluoromethyl)-3-iodo-4-nitro-1H-pyridin-2-one
CID 130082568
ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134662550
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate (CID 133102808) is ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c([N+](=O)[O-])c(C(F)F)c[nH]c1=O.
What is the InChIKey of ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MVYXVGLGMGCVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-2-18-9(15)5-6(13(16)17)4(7(10)11)3-12-8(5)14/h3,7H,2H2,1H3,(H,12,14).
What are the key properties of ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate?
ethyl 5-(difluoromethyl)-4-nitro-2-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)-4-nitro-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133102808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).