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

C7H3F5N2O3 — CID 118803448

IUPAC2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C7H3F5N2O3/c8-6(9)4-3(7(10,11)12)5(15)2(1-13-4)14(16)17/h1,6H,(H,13,15)
InChIKeyILQJMBWXJNVDQO-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.24
Rot. Bonds2

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

2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118803448) has the molecular formula C7H3F5N2O3 and a molecular weight of 258.10 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118803448
Molecular FormulaC7H3F5N2O3
Molecular Weight258.10 g/mol
Exact Mass258.01
IUPAC Name2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C7H3F5N2O3/c8-6(9)4-3(7(10,11)12)5(15)2(1-13-4)14(16)17/h1,6H,(H,13,15)
InChIKeyILQJMBWXJNVDQO-UHFFFAOYSA-N
XLogP2.24
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one (CID 118803448) is 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one is O=c1c([N+](=O)[O-])c[nH]c(C(F)F)c1C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is ILQJMBWXJNVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5N2O3/c8-6(9)4-3(7(10,11)12)5(15)2(1-13-4)14(16)17/h1,6H,(H,13,15).
What are the key properties of 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one?
2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 258.10 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118803448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).