3-deuterio-2H-pyridine-3-carbaldehyde

C6H7NO — CID 165390020

IUPAC3-deuterio-2H-pyridine-3-carbaldehyde
SMILES[2H]C1(C=O)C=CC=NC1
InChIInChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-3,5-6H,4H2/i6D
InChIKeyLPXMEBBHWCUXSI-RAMDWTOOSA-N
MW110.13 g/mol
LogP0.44
Rot. Bonds1

About 3-deuterio-2H-pyridine-3-carbaldehyde

3-deuterio-2H-pyridine-3-carbaldehyde (PubChem CID 165390020) has the molecular formula C6H7NO and a molecular weight of 110.13 g/mol. Its IUPAC name is 3-deuterio-2H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name3-deuterio-2H-pyridine-3-carbaldehyde
PubChem CID165390020
Molecular FormulaC6H7NO
Molecular Weight110.13 g/mol
Exact Mass110.06
IUPAC Name3-deuterio-2H-pyridine-3-carbaldehyde
SMILES[2H]C1(C=O)C=CC=NC1
InChIInChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-3,5-6H,4H2/i6D
InChIKeyLPXMEBBHWCUXSI-RAMDWTOOSA-N
XLogP0.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-deuterio-2H-pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2H-pyridine-3-carbaldehyde?
The IUPAC name of 3-deuterio-2H-pyridine-3-carbaldehyde (CID 165390020) is 3-deuterio-2H-pyridine-3-carbaldehyde.
What is the SMILES notation for 3-deuterio-2H-pyridine-3-carbaldehyde?
The canonical SMILES for 3-deuterio-2H-pyridine-3-carbaldehyde is [2H]C1(C=O)C=CC=NC1.
What is the InChIKey of 3-deuterio-2H-pyridine-3-carbaldehyde?
The InChIKey is LPXMEBBHWCUXSI-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-3,5-6H,4H2/i6D.
What are the key properties of 3-deuterio-2H-pyridine-3-carbaldehyde?
3-deuterio-2H-pyridine-3-carbaldehyde has a molecular weight of 110.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2H-pyridine-3-carbaldehyde is sourced from PubChem (CID 165390020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).