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

C7H10N2 — CID 22913067

IUPAC4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile
SMILESCC1=CCNCC1C#N
InChIInChI=1S/C7H10N2/c1-6-2-3-9-5-7(6)4-8/h2,7,9H,3,5H2,1H3
InChIKeyLIMVJQPLNAENJI-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.68
Rot. Bonds

About 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile

4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile (PubChem CID 22913067) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile
PubChem CID22913067
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile
SMILESCC1=CCNCC1C#N
InChIInChI=1S/C7H10N2/c1-6-2-3-9-5-7(6)4-8/h2,7,9H,3,5H2,1H3
InChIKeyLIMVJQPLNAENJI-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile?
The IUPAC name of 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile (CID 22913067) is 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile is CC1=CCNCC1C#N.
What is the InChIKey of 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile?
The InChIKey is LIMVJQPLNAENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-6-2-3-9-5-7(6)4-8/h2,7,9H,3,5H2,1H3.
What are the key properties of 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile?
4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile has a molecular weight of 122.17 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,6-tetrahydropyridine-3-carbonitrile is sourced from PubChem (CID 22913067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).