1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde

C7H9NO — CID 176284319

IUPAC1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde
SMILES[2H]C1=CC=C(N(C1C=O)[2H])C
InChIInChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-5,7-8H,1H3/i4D/hD
InChIKeyIFUDPCZDRARIHP-CWOYJHTQSA-N
MW125.16 g/mol
LogP1.20
Rot. Bonds1

About 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde

1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde (PubChem CID 176284319) has the molecular formula C7H9NO and a molecular weight of 125.16 g/mol. Its IUPAC name is 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde
PubChem CID176284319
Molecular FormulaC7H9NO
Molecular Weight125.16 g/mol
Exact Mass125.08
IUPAC Name1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde
SMILES[2H]C1=CC=C(N(C1C=O)[2H])C
InChIInChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-5,7-8H,1H3/i4D/hD
InChIKeyIFUDPCZDRARIHP-CWOYJHTQSA-N
XLogP1.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity170

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.16
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde?
The IUPAC name of 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde (CID 176284319) is 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde.
What is the SMILES notation for 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde?
The canonical SMILES for 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde is [2H]C1=CC=C(N(C1C=O)[2H])C.
What is the InChIKey of 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde?
The InChIKey is IFUDPCZDRARIHP-CWOYJHTQSA-N. The full InChI is InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-5,7-8H,1H3/i4D/hD.
What are the key properties of 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde?
1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde has a molecular weight of 125.16 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-6-methyl-2H-pyridine-2-carbaldehyde is sourced from PubChem (CID 176284319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).