2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid

C8H6F2N2O5 — CID 118826363

IUPAC2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)O)c(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c1-17-4-2-3(8(13)14)5(6(9)10)11-7(4)12(15)16/h2,6H,1H3,(H,13,14)
InChIKeyYJRGHZSFXNOOHX-UHFFFAOYSA-N
MW248.14 g/mol
LogP1.63
Rot. Bonds4

About 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid

2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid (PubChem CID 118826363) has the molecular formula C8H6F2N2O5 and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid
PubChem CID118826363
Molecular FormulaC8H6F2N2O5
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)O)c(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c1-17-4-2-3(8(13)14)5(6(9)10)11-7(4)12(15)16/h2,6H,1H3,(H,13,14)
InChIKeyYJRGHZSFXNOOHX-UHFFFAOYSA-N
XLogP1.63
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 51.63
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

2-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylic acid
CID 118826321
2-cyano-6-(difluoromethyl)-5-methoxypyridine-3-carboxylic acid
CID 130078142
6-(difluoromethyl)-5-iodo-2-nitropyridine-3-carboxylic acid
CID 118848577
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
2-[5-methoxy-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670332
2-(difluoromethyl)-6-fluoro-3-methoxy-5-nitropyridine
CID 118837551
2-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carbonyl chloride
CID 118843487
6-(difluoromethyl)-5-methoxy-3-nitropyridin-2-amine
CID 119002952
4-(difluoromethyl)-5-methoxy-6-nitropyridin-2-amine
CID 130105846
6-bromo-5-(difluoromethyl)-2-nitropyridine-3-carboxylic acid
CID 119018210
2-(difluoromethyl)-4-methoxy-6-nitropyridin-3-ol
CID 118826123
6-(difluoromethyl)-4-methoxy-5-nitropyridine-2-carbonyl chloride
CID 118803999

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid (CID 118826363) is 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid is COc1cc(C(=O)O)c(C(F)F)nc1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid?
The InChIKey is YJRGHZSFXNOOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5/c1-17-4-2-3(8(13)14)5(6(9)10)11-7(4)12(15)16/h2,6H,1H3,(H,13,14).
What are the key properties of 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid?
2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid has a molecular weight of 248.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 118826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).