2-deuteriopyridine-3-carbaldehyde

C6H5NO — CID 58597360

IUPAC2-deuteriopyridine-3-carbaldehyde
SMILES[2H]c1ncccc1C=O
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H/i4D
InChIKeyQJZUKDFHGGYHMC-QYKNYGDISA-N
MW108.12 g/mol
LogP0.89
Rot. Bonds1

About 2-deuteriopyridine-3-carbaldehyde

2-deuteriopyridine-3-carbaldehyde (PubChem CID 58597360) has the molecular formula C6H5NO and a molecular weight of 108.12 g/mol. Its IUPAC name is 2-deuteriopyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-deuteriopyridine-3-carbaldehyde
PubChem CID58597360
Molecular FormulaC6H5NO
Molecular Weight108.12 g/mol
Exact Mass108.04
IUPAC Name2-deuteriopyridine-3-carbaldehyde
SMILES[2H]c1ncccc1C=O
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H/i4D
InChIKeyQJZUKDFHGGYHMC-QYKNYGDISA-N
XLogP0.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-deuteriopyridine-3-carbaldehyde?
The IUPAC name of 2-deuteriopyridine-3-carbaldehyde (CID 58597360) is 2-deuteriopyridine-3-carbaldehyde.
What is the SMILES notation for 2-deuteriopyridine-3-carbaldehyde?
The canonical SMILES for 2-deuteriopyridine-3-carbaldehyde is [2H]c1ncccc1C=O.
What is the InChIKey of 2-deuteriopyridine-3-carbaldehyde?
The InChIKey is QJZUKDFHGGYHMC-QYKNYGDISA-N. The full InChI is InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H/i4D.
What are the key properties of 2-deuteriopyridine-3-carbaldehyde?
2-deuteriopyridine-3-carbaldehyde has a molecular weight of 108.12 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriopyridine-3-carbaldehyde is sourced from PubChem (CID 58597360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).