2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid

C9H8F2N2O5 — CID 133099309

IUPAC2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
SMILESCOc1cnc(C(F)F)c([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H8F2N2O5/c1-18-5-3-12-7(9(10)11)8(13(16)17)4(5)2-6(14)15/h3,9H,2H2,1H3,(H,14,15)
InChIKeyFPZIQAGFRGIPIM-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.56
Rot. Bonds5

About 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid

2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid (PubChem CID 133099309) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
PubChem CID133099309
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Name2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
SMILESCOc1cnc(C(F)F)c([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H8F2N2O5/c1-18-5-3-12-7(9(10)11)8(13(16)17)4(5)2-6(14)15/h3,9H,2H2,1H3,(H,14,15)
InChIKeyFPZIQAGFRGIPIM-UHFFFAOYSA-N
XLogP1.56
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.56
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-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-(difluoromethyl)-5-methoxy-4-nitropyridine-3-carboxylic acid
CID 118831830
2-[3-(aminomethyl)-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetic acid
CID 133085233
2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetic acid
CID 133105324
2-[4-cyano-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118799601
[6-(difluoromethyl)-4-methoxy-5-nitro-3-pyridinyl]methanol
CID 118809092
2-[3-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133099443
6-(difluoromethyl)-4-methyl-5-nitropyridine-3-carboxylic acid
CID 118815166
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
[5-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]methanol
CID 130106954
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
[3-(aminomethyl)-2-(difluoromethyl)-5-methoxy-4-pyridinyl]methanol
CID 133084962

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid (CID 133099309) is 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid is COc1cnc(C(F)F)c([N+](=O)[O-])c1CC(=O)O.
What is the InChIKey of 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid?
The InChIKey is FPZIQAGFRGIPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-5-3-12-7(9(10)11)8(13(16)17)4(5)2-6(14)15/h3,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid?
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid has a molecular weight of 262.17 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid is sourced from PubChem (CID 133099309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).