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

C7H4ClF3N2O4 — CID 134662680

IUPAC3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c([N+](=O)[O-])c1CCl
InChIInChI=1S/C7H4ClF3N2O4/c8-1-3-5(14)4(17-7(9,10)11)2-12-6(3)13(15)16/h2H,1H2,(H,12,14)
InChIKeyCVOXDAUZEUYBEE-UHFFFAOYSA-N
MW272.57 g/mol
LogP1.92
Rot. Bonds3

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

3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 134662680) has the molecular formula C7H4ClF3N2O4 and a molecular weight of 272.57 g/mol. Its IUPAC name is 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID134662680
Molecular FormulaC7H4ClF3N2O4
Molecular Weight272.57 g/mol
Exact Mass271.98
IUPAC Name3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c([N+](=O)[O-])c1CCl
InChIInChI=1S/C7H4ClF3N2O4/c8-1-3-5(14)4(17-7(9,10)11)2-12-6(3)13(15)16/h2H,1H2,(H,12,14)
InChIKeyCVOXDAUZEUYBEE-UHFFFAOYSA-N
XLogP1.92
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134662273
3-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118833058
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871
2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 134666722
methyl 4-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134667066
4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134679265
methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134666451
3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
CID 131443395
3-iodo-2-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111102
3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666490
2-(chloromethyl)-3-methyl-6-nitro-5-(trifluoromethoxy)pyridine
CID 118804281

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one (CID 134662680) is 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one is O=c1c(OC(F)(F)F)c[nH]c([N+](=O)[O-])c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is CVOXDAUZEUYBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O4/c8-1-3-5(14)4(17-7(9,10)11)2-12-6(3)13(15)16/h2H,1H2,(H,12,14).
What are the key properties of 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one?
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 272.57 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 134662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).