ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate

C9H8F2N2O5 — CID 133102804

IUPACethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc([N+](=O)[O-])c(O)c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-12-8(13(16)17)6(14)5(4)7(10)11/h3,7,14H,2H2,1H3
InChIKeyCIFRQCIORQJRKT-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.81
Rot. Bonds4

About ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate

ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate (PubChem CID 133102804) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
PubChem CID133102804
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Nameethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc([N+](=O)[O-])c(O)c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-12-8(13(16)17)6(14)5(4)7(10)11/h3,7,14H,2H2,1H3
InChIKeyCIFRQCIORQJRKT-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 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
CID 134667804
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
ethyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134663529
ethyl 6-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134667767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate (CID 133102804) is ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate is CCOC(=O)c1cnc([N+](=O)[O-])c(O)c1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate?
The InChIKey is CIFRQCIORQJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-2-18-9(15)4-3-12-8(13(16)17)6(14)5(4)7(10)11/h3,7,14H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate?
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-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 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate is sourced from PubChem (CID 133102804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).