5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde

C7H4F2N2O4 — CID 130084413

IUPAC5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde
SMILESO=Cc1cc(=O)c(C(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H4F2N2O4/c8-6(9)5-4(13)1-3(2-12)10-7(5)11(14)15/h1-2,6H,(H,10,13)
InChIKeyAHHRMRMHQVOYRZ-UHFFFAOYSA-N
MW218.11 g/mol
LogP1.03
Rot. Bonds3

About 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde

5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde (PubChem CID 130084413) has the molecular formula C7H4F2N2O4 and a molecular weight of 218.11 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde
PubChem CID130084413
Molecular FormulaC7H4F2N2O4
Molecular Weight218.11 g/mol
Exact Mass218.01
IUPAC Name5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde
SMILESO=Cc1cc(=O)c(C(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H4F2N2O4/c8-6(9)5-4(13)1-3(2-12)10-7(5)11(14)15/h1-2,6H,(H,10,13)
InChIKeyAHHRMRMHQVOYRZ-UHFFFAOYSA-N
XLogP1.03
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde?
The IUPAC name of 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde (CID 130084413) is 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde?
The canonical SMILES for 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde is O=Cc1cc(=O)c(C(F)F)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde?
The InChIKey is AHHRMRMHQVOYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2O4/c8-6(9)5-4(13)1-3(2-12)10-7(5)11(14)15/h1-2,6H,(H,10,13).
What are the key properties of 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde?
5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde has a molecular weight of 218.11 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde is sourced from PubChem (CID 130084413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).