3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine

C10H13N2+ — CID 431

IUPAC3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine
SMILESC[N+]1=CCCC1c1cccnc1
InChIInChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1
InChIKeyGTQXYYYOJZZJHL-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.63
Rot. Bonds1

About 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine

3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine (PubChem CID 431) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine.

Molecular Properties

Compound Name3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine
PubChem CID431
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine
SMILESC[N+]1=CCCC1c1cccnc1
InChIInChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1
InChIKeyGTQXYYYOJZZJHL-UHFFFAOYSA-N
XLogP1.63
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.63
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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Related Compounds

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CID 89594
Cotinine
CID 854019
Cetylpyridinium Chloride
CID 31239
Anabasine
CID 205586
Paraquat dichloride
CID 15938
Nornicotine
CID 91462
Ethionamide
CID 2761171
Triprolidine
CID 5282443
3-Methylpyridine
CID 7970
(+-)-Dimethindene
CID 21855
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
4-Methylpyridine
CID 7963

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine?
The IUPAC name of 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine (CID 431) is 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine.
What is the SMILES notation for 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine?
The canonical SMILES for 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine is C[N+]1=CCCC1c1cccnc1.
What is the InChIKey of 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine?
The InChIKey is GTQXYYYOJZZJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1.
What are the key properties of 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine?
3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine has a molecular weight of 161.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine is sourced from PubChem (CID 431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).