3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile

C7H10N2 — CID 70625723

IUPAC3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile
SMILESCC1C=CCNC1C#N
InChIInChI=1S/C7H10N2/c1-6-3-2-4-9-7(6)5-8/h2-3,6-7,9H,4H2,1H3
InChIKeyYYXQHUNCWFZOQI-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.67
Rot. Bonds

About 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile

3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile (PubChem CID 70625723) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile
PubChem CID70625723
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile
SMILESCC1C=CCNC1C#N
InChIInChI=1S/C7H10N2/c1-6-3-2-4-9-7(6)5-8/h2-3,6-7,9H,4H2,1H3
InChIKeyYYXQHUNCWFZOQI-UHFFFAOYSA-N
XLogP0.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1,2,3,6-tetrahydropyridine-2-carbonitrile?
The IUPAC name of 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile (CID 70625723) is 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile.
What is the SMILES notation for 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile?
The canonical SMILES for 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile is CC1C=CCNC1C#N.
What is the InChIKey of 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile?
The InChIKey is YYXQHUNCWFZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-6-3-2-4-9-7(6)5-8/h2-3,6-7,9H,4H2,1H3.
What are the key properties of 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile?
3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile has a molecular weight of 122.17 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,6-tetrahydropyridine-2-carbonitrile is sourced from PubChem (CID 70625723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).