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

C7H5F3N2O4 — CID 118821861

IUPAC2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1[nH]cc([N+](=O)[O-])c(=O)c1OC(F)(F)F
InChIInChI=1S/C7H5F3N2O4/c1-3-6(16-7(8,9)10)5(13)4(2-11-3)12(14)15/h2H,1H3,(H,11,13)
InChIKeyYWQQLDAGJCZSDZ-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.49
Rot. Bonds2

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

2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118821861) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118821861
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1[nH]cc([N+](=O)[O-])c(=O)c1OC(F)(F)F
InChIInChI=1S/C7H5F3N2O4/c1-3-6(16-7(8,9)10)5(13)4(2-11-3)12(14)15/h2H,1H3,(H,11,13)
InChIKeyYWQQLDAGJCZSDZ-UHFFFAOYSA-N
XLogP1.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118821861) is 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is Cc1[nH]cc([N+](=O)[O-])c(=O)c1OC(F)(F)F.
What is the InChIKey of 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is YWQQLDAGJCZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c1-3-6(16-7(8,9)10)5(13)4(2-11-3)12(14)15/h2H,1H3,(H,11,13).
What are the key properties of 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 238.12 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118821861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).