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

C7H6F3N3O4 — CID 134661463

IUPAC6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-4(14)1-3(2-11)12-6(5)13(15)16/h1H,2,11H2,(H,12,14)
InChIKeyOOFOQSYDWJARKT-UHFFFAOYSA-N
MW253.14 g/mol
LogP0.64
Rot. Bonds3

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

6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 134661463) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID134661463
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-4(14)1-3(2-11)12-6(5)13(15)16/h1H,2,11H2,(H,12,14)
InChIKeyOOFOQSYDWJARKT-UHFFFAOYSA-N
XLogP0.64
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 134661463) is 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is NCc1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is OOFOQSYDWJARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-4(14)1-3(2-11)12-6(5)13(15)16/h1H,2,11H2,(H,12,14).
What are the key properties of 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one?
6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 253.14 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 134661463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).