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

C7H9NO — CID 131994196

IUPAC2-methyl-2,3-dihydropyridine-3-carbaldehyde
SMILESCC1N=CC=CC1C=O
InChIInChI=1S/C7H9NO/c1-6-7(5-9)3-2-4-8-6/h2-7H,1H3
InChIKeyITXJOAYJNAQPDG-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.83
Rot. Bonds1

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

2-methyl-2,3-dihydropyridine-3-carbaldehyde (PubChem CID 131994196) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-methyl-2,3-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-2,3-dihydropyridine-3-carbaldehyde
PubChem CID131994196
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-methyl-2,3-dihydropyridine-3-carbaldehyde
SMILESCC1N=CC=CC1C=O
InChIInChI=1S/C7H9NO/c1-6-7(5-9)3-2-4-8-6/h2-7H,1H3
InChIKeyITXJOAYJNAQPDG-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydropyridine-3-carbaldehyde?
The IUPAC name of 2-methyl-2,3-dihydropyridine-3-carbaldehyde (CID 131994196) is 2-methyl-2,3-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for 2-methyl-2,3-dihydropyridine-3-carbaldehyde?
The canonical SMILES for 2-methyl-2,3-dihydropyridine-3-carbaldehyde is CC1N=CC=CC1C=O.
What is the InChIKey of 2-methyl-2,3-dihydropyridine-3-carbaldehyde?
The InChIKey is ITXJOAYJNAQPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6-7(5-9)3-2-4-8-6/h2-7H,1H3.
What are the key properties of 2-methyl-2,3-dihydropyridine-3-carbaldehyde?
2-methyl-2,3-dihydropyridine-3-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 2-methyl-2,3-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 131994196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).