5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one

C7H6F2N2O4 — CID 130084380

IUPAC5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CO)c1[N+](=O)[O-]
InChIInChI=1S/C7H6F2N2O4/c8-7(9)3-1-10-4(2-12)5(6(3)13)11(14)15/h1,7,12H,2H2,(H,10,13)
InChIKeyVMEBNNOXHYYRIJ-UHFFFAOYSA-N
MW220.13 g/mol
LogP0.71
Rot. Bonds3

About 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one

5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one (PubChem CID 130084380) has the molecular formula C7H6F2N2O4 and a molecular weight of 220.13 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one
PubChem CID130084380
Molecular FormulaC7H6F2N2O4
Molecular Weight220.13 g/mol
Exact Mass220.03
IUPAC Name5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CO)c1[N+](=O)[O-]
InChIInChI=1S/C7H6F2N2O4/c8-7(9)3-1-10-4(2-12)5(6(3)13)11(14)15/h1,7,12H,2H2,(H,10,13)
InChIKeyVMEBNNOXHYYRIJ-UHFFFAOYSA-N
XLogP0.71
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 50.71
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'}

Analyze 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130085159
5-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134667310
5-(difluoromethyl)-3-fluoro-2-nitro-1H-pyridin-4-one
CID 130079355
5-(difluoromethyl)-3-iodo-4-nitro-1H-pyridin-2-one
CID 130082568
5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride
CID 133103135
2-(difluoromethyl)-5-hydroxy-3-nitro-1H-pyridin-4-one
CID 118814916
5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbaldehyde
CID 130084427
5-(difluoromethyl)-3-nitro-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133103318
2-[5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084357
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
2-[5-(difluoromethyl)-3-hydroxy-4-oxo-1H-pyridin-2-yl]acetic acid
CID 130100311
2-(aminomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 118853919

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one?
The IUPAC name of 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one (CID 130084380) is 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one?
The canonical SMILES for 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one is O=c1c(C(F)F)c[nH]c(CO)c1[N+](=O)[O-].
What is the InChIKey of 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one?
The InChIKey is VMEBNNOXHYYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O4/c8-7(9)3-1-10-4(2-12)5(6(3)13)11(14)15/h1,7,12H,2H2,(H,10,13).
What are the key properties of 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one?
5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one has a molecular weight of 220.13 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one is sourced from PubChem (CID 130084380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).