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

C7H3F3N2O5 — CID 118833096

IUPAC6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(OC(F)(F)F)[nH]c([N+](=O)[O-])cc1=O
InChIInChI=1S/C7H3F3N2O5/c8-7(9,10)17-6-3(2-13)4(14)1-5(11-6)12(15)16/h1-2H,(H,11,14)
InChIKeyVYQAQCQTGSQJOU-UHFFFAOYSA-N
MW252.10 g/mol
LogP0.99
Rot. Bonds3

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

6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 118833096) has the molecular formula C7H3F3N2O5 and a molecular weight of 252.10 g/mol. Its IUPAC name is 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID118833096
Molecular FormulaC7H3F3N2O5
Molecular Weight252.10 g/mol
Exact Mass252.00
IUPAC Name6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(OC(F)(F)F)[nH]c([N+](=O)[O-])cc1=O
InChIInChI=1S/C7H3F3N2O5/c8-7(9,10)17-6-3(2-13)4(14)1-5(11-6)12(15)16/h1-2H,(H,11,14)
InChIKeyVYQAQCQTGSQJOU-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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Related Compounds

2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118810096
6-nitro-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-sulfonamide
CID 134680199
4-methoxy-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 134663845
5-methoxy-3-nitro-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 134665025
2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112222
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 134678369
2-iodo-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134665826
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616
2-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134660080
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
3-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134679774
2-iodo-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134666765

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 118833096) is 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is O=Cc1c(OC(F)(F)F)[nH]c([N+](=O)[O-])cc1=O.
What is the InChIKey of 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is VYQAQCQTGSQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O5/c8-7(9,10)17-6-3(2-13)4(14)1-5(11-6)12(15)16/h1-2H,(H,11,14).
What are the key properties of 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-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 6-nitro-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118833096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).