2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile

C8H11N2+ — CID 10444673

IUPAC2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile
SMILESC[N+]1=CC(CC#N)=CCC1
InChIInChI=1S/C8H11N2/c1-10-6-2-3-8(7-10)4-5-9/h3,7H,2,4,6H2,1H3/q+1
InChIKeyRBLCTDISOCUDFZ-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.94
Rot. Bonds1

About 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile

2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile (PubChem CID 10444673) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile
PubChem CID10444673
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile
SMILESC[N+]1=CC(CC#N)=CCC1
InChIInChI=1S/C8H11N2/c1-10-6-2-3-8(7-10)4-5-9/h3,7H,2,4,6H2,1H3/q+1
InChIKeyRBLCTDISOCUDFZ-UHFFFAOYSA-N
XLogP0.94
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile (CID 10444673) is 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile is C[N+]1=CC(CC#N)=CCC1.
What is the InChIKey of 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile?
The InChIKey is RBLCTDISOCUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2/c1-10-6-2-3-8(7-10)4-5-9/h3,7H,2,4,6H2,1H3/q+1.
What are the key properties of 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile?
2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile has a molecular weight of 135.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)acetonitrile is sourced from PubChem (CID 10444673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).