2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

C8H6F3NO3 — CID 164520833

IUPAC2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESCOc1[nH]c(=O)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H6F3NO3/c1-15-7-4(3-13)2-5(6(14)12-7)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKeyLUBDEGGRVBEVHZ-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.21
Rot. Bonds2

About 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (PubChem CID 164520833) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
PubChem CID164520833
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESCOc1[nH]c(=O)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H6F3NO3/c1-15-7-4(3-13)2-5(6(14)12-7)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKeyLUBDEGGRVBEVHZ-UHFFFAOYSA-N
XLogP1.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (CID 164520833) is 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is COc1[nH]c(=O)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The InChIKey is LUBDEGGRVBEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7-4(3-13)2-5(6(14)12-7)8(9,10)11/h2-3H,1H3,(H,12,14).
What are the key properties of 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde has a molecular weight of 221.13 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 164520833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).