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

C7H5F3N2O5 — CID 134666490

IUPAC3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])c(OC(F)(F)F)c1CO
InChIInChI=1S/C7H5F3N2O5/c8-7(9,10)17-5-3(2-13)6(14)11-1-4(5)12(15)16/h1,13H,2H2,(H,11,14)
InChIKeyOJXUFMIFJSZEFN-UHFFFAOYSA-N
MW254.12 g/mol
LogP0.67
Rot. Bonds3

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

3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one (PubChem CID 134666490) has the molecular formula C7H5F3N2O5 and a molecular weight of 254.12 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
PubChem CID134666490
Molecular FormulaC7H5F3N2O5
Molecular Weight254.12 g/mol
Exact Mass254.02
IUPAC Name3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])c(OC(F)(F)F)c1CO
InChIInChI=1S/C7H5F3N2O5/c8-7(9,10)17-5-3(2-13)6(14)11-1-4(5)12(15)16/h1,13H,2H2,(H,11,14)
InChIKeyOJXUFMIFJSZEFN-UHFFFAOYSA-N
XLogP0.67
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 50.67
H-Bond Donors ≤ 52
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

4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871
5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134680634
[2-iodo-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134660047
[2-nitro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 133087633
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134679265
5-(fluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134679059
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170
5-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134667310
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
methyl 5-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134677251

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one (CID 134666490) is 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])c(OC(F)(F)F)c1CO.
What is the InChIKey of 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The InChIKey is OJXUFMIFJSZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O5/c8-7(9,10)17-5-3(2-13)6(14)11-1-4(5)12(15)16/h1,13H,2H2,(H,11,14).
What are the key properties of 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one has a molecular weight of 254.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 134666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).