ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate

C9H8F2N2O5 — CID 133103099

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

About ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate

ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 133103099) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
PubChem CID133103099
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Nameethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c([N+](=O)[O-])c(C(F)F)[nH]1
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-5(14)7(13(16)17)6(12-4)8(10)11/h3,8H,2H2,1H3,(H,12,14)
InChIKeyGNARCXOFQYYWRW-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-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one
CID 130084199
ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 134684512
2-(difluoromethyl)-6-iodo-3-nitro-1H-pyridin-4-one
CID 118803464
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102918
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660258
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate (CID 133103099) is ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1cc(=O)c([N+](=O)[O-])c(C(F)F)[nH]1.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is GNARCXOFQYYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-5(14)7(13(16)17)6(12-4)8(10)11/h3,8H,2H2,1H3,(H,12,14).
What are the key properties of ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate?
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-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 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133103099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).