2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde

C7H3F3N2O5 — CID 134678369

IUPAC2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7H3F3N2O5/c8-7(9,10)17-5-3(2-13)1-4(14)11-6(5)12(15)16/h1-2H,(H,11,14)
InChIKeyJVYNDYDWILEHRB-UHFFFAOYSA-N
MW252.10 g/mol
LogP0.99
Rot. Bonds3

About 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde

2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde (PubChem CID 134678369) has the molecular formula C7H3F3N2O5 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
PubChem CID134678369
Molecular FormulaC7H3F3N2O5
Molecular Weight252.10 g/mol
Exact Mass252.00
IUPAC Name2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7H3F3N2O5/c8-7(9,10)17-5-3(2-13)1-4(14)11-6(5)12(15)16/h1-2H,(H,11,14)
InChIKeyJVYNDYDWILEHRB-UHFFFAOYSA-N
XLogP0.99
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde (CID 134678369) is 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde is O=Cc1cc(=O)[nH]c([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
The InChIKey is JVYNDYDWILEHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O5/c8-7(9,10)17-5-3(2-13)1-4(14)11-6(5)12(15)16/h1-2H,(H,11,14).
What are the key properties of 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde?
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde has a molecular weight of 252.10 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 134678369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).