2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one

C7H4BrF3N2O4 — CID 118810096

IUPAC2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]c(CBr)c1OC(F)(F)F
InChIInChI=1S/C7H4BrF3N2O4/c8-2-3-6(17-7(9,10)11)4(14)1-5(12-3)13(15)16/h1H,2H2,(H,12,14)
InChIKeyMKBMYIMHRZPCHN-UHFFFAOYSA-N
MW317.02 g/mol
LogP2.08
Rot. Bonds3

About 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one

2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118810096) has the molecular formula C7H4BrF3N2O4 and a molecular weight of 317.02 g/mol. Its IUPAC name is 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118810096
Molecular FormulaC7H4BrF3N2O4
Molecular Weight317.02 g/mol
Exact Mass315.93
IUPAC Name2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]c(CBr)c1OC(F)(F)F
InChIInChI=1S/C7H4BrF3N2O4/c8-2-3-6(17-7(9,10)11)4(14)1-5(12-3)13(15)16/h1H,2H2,(H,12,14)
InChIKeyMKBMYIMHRZPCHN-UHFFFAOYSA-N
XLogP2.08
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118810096) is 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is O=c1cc([N+](=O)[O-])[nH]c(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is MKBMYIMHRZPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O4/c8-2-3-6(17-7(9,10)11)4(14)1-5(12-3)13(15)16/h1H,2H2,(H,12,14).
What are the key properties of 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 317.02 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118810096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).