2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid

C8H6F2N2O5 — CID 133103082

IUPAC2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H6F2N2O5/c9-7(10)6-3(2-5(14)15)1-4(13)11-8(6)12(16)17/h1,7H,2H2,(H,11,13)(H,14,15)
InChIKeyHYXKTCPQDFEIHX-UHFFFAOYSA-N
MW248.14 g/mol
LogP0.85
Rot. Bonds4

About 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid

2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid (PubChem CID 133103082) has the molecular formula C8H6F2N2O5 and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
PubChem CID133103082
Molecular FormulaC8H6F2N2O5
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H6F2N2O5/c9-7(10)6-3(2-5(14)15)1-4(13)11-8(6)12(16)17/h1,7H,2H2,(H,11,13)(H,14,15)
InChIKeyHYXKTCPQDFEIHX-UHFFFAOYSA-N
XLogP0.85
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130084323
5-(difluoromethyl)-4-hydroxy-6-nitro-1H-pyridin-2-one
CID 130100117
2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 133102694
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 130072773
6-(aminomethyl)-5-(difluoromethyl)-4-(hydroxymethyl)-1H-pyridin-2-one
CID 118808520
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 133102959
5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde
CID 130084413
6-(chloromethyl)-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 118843765
2-[3-amino-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 133093438
4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130085259

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid (CID 133103082) is 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid is O=C(O)Cc1cc(=O)[nH]c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid?
The InChIKey is HYXKTCPQDFEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5/c9-7(10)6-3(2-5(14)15)1-4(13)11-8(6)12(16)17/h1,7H,2H2,(H,11,13)(H,14,15).
What are the key properties of 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid?
2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid has a molecular weight of 248.14 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 133103082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).