3-methyl-2,3-dihydropyridine-4-carbaldehyde

C7H9NO — CID 163702853

IUPAC3-methyl-2,3-dihydropyridine-4-carbaldehyde
SMILESCC1CN=CC=C1C=O
InChIInChI=1S/C7H9NO/c1-6-4-8-3-2-7(6)5-9/h2-3,5-6H,4H2,1H3
InChIKeyKCNUJQBFEFNGPH-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.83
Rot. Bonds1

About 3-methyl-2,3-dihydropyridine-4-carbaldehyde

3-methyl-2,3-dihydropyridine-4-carbaldehyde (PubChem CID 163702853) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-methyl-2,3-dihydropyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,3-dihydropyridine-4-carbaldehyde
PubChem CID163702853
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-methyl-2,3-dihydropyridine-4-carbaldehyde
SMILESCC1CN=CC=C1C=O
InChIInChI=1S/C7H9NO/c1-6-4-8-3-2-7(6)5-9/h2-3,5-6H,4H2,1H3
InChIKeyKCNUJQBFEFNGPH-UHFFFAOYSA-N
XLogP0.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-2,3-dihydropyridine-4-carbaldehyde
CID 91190658
3-Methyl-6-(trifluoromethyl)-2,3-dihydropyridine-4-carbaldehyde
CID 123365985
2-Methyl-2,3-dihydropyridine-4-carbaldehyde
CID 88214887
2,3-Dihydropyridine-4-carbaldehyde
CID 88219546
2-oxo-3H-pyridine-4-carbaldehyde
CID 91254426
5-Methyl-2,5-dihydropyridine-3-carbaldehyde
CID 123736453
5-Chloro-3-methyl-2,3-dihydropyridine-4-carbaldehyde
CID 123922086
(E)-2-ethyl-4-methyliminobut-2-enal
CID 143560643

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydropyridine-4-carbaldehyde?
The IUPAC name of 3-methyl-2,3-dihydropyridine-4-carbaldehyde (CID 163702853) is 3-methyl-2,3-dihydropyridine-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2,3-dihydropyridine-4-carbaldehyde?
The canonical SMILES for 3-methyl-2,3-dihydropyridine-4-carbaldehyde is CC1CN=CC=C1C=O.
What is the InChIKey of 3-methyl-2,3-dihydropyridine-4-carbaldehyde?
The InChIKey is KCNUJQBFEFNGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6-4-8-3-2-7(6)5-9/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-methyl-2,3-dihydropyridine-4-carbaldehyde?
3-methyl-2,3-dihydropyridine-4-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydropyridine-4-carbaldehyde is sourced from PubChem (CID 163702853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).