3-methyl-2,5-dihydropyridine

C6H9N — CID 57230847

IUPAC3-methyl-2,5-dihydropyridine
SMILESCC1=CCC=NC1
InChIInChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h3-4H,2,5H2,1H3
InChIKeyXZLHEFIZRWAMFZ-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.41
Rot. Bonds

About 3-methyl-2,5-dihydropyridine

3-methyl-2,5-dihydropyridine (PubChem CID 57230847) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 3-methyl-2,5-dihydropyridine.

Molecular Properties

Compound Name3-methyl-2,5-dihydropyridine
PubChem CID57230847
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name3-methyl-2,5-dihydropyridine
SMILESCC1=CCC=NC1
InChIInChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h3-4H,2,5H2,1H3
InChIKeyXZLHEFIZRWAMFZ-UHFFFAOYSA-N
XLogP1.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,5-dihydropyridine?
The IUPAC name of 3-methyl-2,5-dihydropyridine (CID 57230847) is 3-methyl-2,5-dihydropyridine.
What is the SMILES notation for 3-methyl-2,5-dihydropyridine?
The canonical SMILES for 3-methyl-2,5-dihydropyridine is CC1=CCC=NC1.
What is the InChIKey of 3-methyl-2,5-dihydropyridine?
The InChIKey is XZLHEFIZRWAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-6-3-2-4-7-5-6/h3-4H,2,5H2,1H3.
What are the key properties of 3-methyl-2,5-dihydropyridine?
3-methyl-2,5-dihydropyridine has a molecular weight of 95.14 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-dihydropyridine is sourced from PubChem (CID 57230847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).