5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole

C13H13N2+ — CID 131979260

IUPAC5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole
SMILESc1cc[n+](-c2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C13H13N2/c1-2-6-15(7-3-1)13-5-4-11-9-14-10-12(11)8-13/h1-8,14H,9-10H2/q+1
InChIKeyFMIMFQXJMWPGLR-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.57
Rot. Bonds1

About 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole

5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole (PubChem CID 131979260) has the molecular formula C13H13N2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole
PubChem CID131979260
Molecular FormulaC13H13N2+
Molecular Weight197.26 g/mol
Exact Mass197.11
IUPAC Name5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole
SMILESc1cc[n+](-c2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C13H13N2/c1-2-6-15(7-3-1)13-5-4-11-9-14-10-12(11)8-13/h1-8,14H,9-10H2/q+1
InChIKeyFMIMFQXJMWPGLR-UHFFFAOYSA-N
XLogP1.57
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole (CID 131979260) is 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole is c1cc[n+](-c2ccc3c(c2)CNC3)cc1.
What is the InChIKey of 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole?
The InChIKey is FMIMFQXJMWPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2/c1-2-6-15(7-3-1)13-5-4-11-9-14-10-12(11)8-13/h1-8,14H,9-10H2/q+1.
What are the key properties of 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole?
5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole has a molecular weight of 197.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-1-ium-1-yl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 131979260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).