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

C8H6F2N2O5 — CID 133102814

IUPACmethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c1-17-8(14)3-2-11-4(7(9)10)6(13)5(3)12(15)16/h2,7,13H,1H3
InChIKeyKCPDVQGPQSXYGW-UHFFFAOYSA-N
MW248.14 g/mol
LogP1.42
Rot. Bonds3

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

methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate (PubChem CID 133102814) has the molecular formula C8H6F2N2O5 and a molecular weight of 248.14 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
PubChem CID133102814
Molecular FormulaC8H6F2N2O5
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Namemethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)F)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c1-17-8(14)3-2-11-4(7(9)10)6(13)5(3)12(15)16/h2,7,13H,1H3
InChIKeyKCPDVQGPQSXYGW-UHFFFAOYSA-N
XLogP1.42
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 51.42
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

methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
CID 118815166
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
CID 133099332
methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134664428
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 5-amino-6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130104300
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156
4-chloro-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118800128

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate (CID 133102814) is methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate is COC(=O)c1cnc(C(F)F)c(O)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate?
The InChIKey is KCPDVQGPQSXYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5/c1-17-8(14)3-2-11-4(7(9)10)6(13)5(3)12(15)16/h2,7,13H,1H3.
What are the key properties of methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate?
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate has a molecular weight of 248.14 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate is sourced from PubChem (CID 133102814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).