2-methyl-3aH-isoindol-2-ium

C9H10N+ — CID 155692670

IUPAC2-methyl-3aH-isoindol-2-ium
SMILESC[N+]1=CC2C=CC=CC2=C1
InChIInChI=1S/C9H10N/c1-10-6-8-4-2-3-5-9(8)7-10/h2-8H,1H3/q+1
InChIKeyWOADRBCLHLMPRI-UHFFFAOYSA-N
MW132.19 g/mol
LogP1.34
Rot. Bonds

About 2-methyl-3aH-isoindol-2-ium

2-methyl-3aH-isoindol-2-ium (PubChem CID 155692670) has the molecular formula C9H10N+ and a molecular weight of 132.19 g/mol. Its IUPAC name is 2-methyl-3aH-isoindol-2-ium.

Molecular Properties

Compound Name2-methyl-3aH-isoindol-2-ium
PubChem CID155692670
Molecular FormulaC9H10N+
Molecular Weight132.19 g/mol
Exact Mass132.08
IUPAC Name2-methyl-3aH-isoindol-2-ium
SMILESC[N+]1=CC2C=CC=CC2=C1
InChIInChI=1S/C9H10N/c1-10-6-8-4-2-3-5-9(8)7-10/h2-8H,1H3/q+1
InChIKeyWOADRBCLHLMPRI-UHFFFAOYSA-N
XLogP1.34
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-3aH-isoindol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3aH-Isoindol
CID 15345461
4-prop-1-enyl-3H-pyrrole
CID 58091270
2-Methyl-4,4a-dihydroisoquinolin-2-ium
CID 68091391
(3E)-4-methylidene-3-(4-methylpent-1-en-3-ylidene)pyridine
CID 89533738
N-[(Z)-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 117635474
7-Propan-2-yl-3,8a-dihydroimidazo[1,2-a]pyridine
CID 117797893
6-tert-butyl-4aH-cyclopenta[c]pyridine
CID 121402448
Ethyl-methyl-(2-methyl-6-methylideneocta-4,7-dienylidene)azanium
CID 123231309
4,6-Dimethyl-3,4-dihydroazocine
CID 123343647
Methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium
CID 123564134
3-but-2-enylidene-4-methyl-4H-pyridine
CID 123635284
3-ethyl-6-methyl-3H-azepine
CID 123703062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3aH-isoindol-2-ium?
The IUPAC name of 2-methyl-3aH-isoindol-2-ium (CID 155692670) is 2-methyl-3aH-isoindol-2-ium.
What is the SMILES notation for 2-methyl-3aH-isoindol-2-ium?
The canonical SMILES for 2-methyl-3aH-isoindol-2-ium is C[N+]1=CC2C=CC=CC2=C1.
What is the InChIKey of 2-methyl-3aH-isoindol-2-ium?
The InChIKey is WOADRBCLHLMPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N/c1-10-6-8-4-2-3-5-9(8)7-10/h2-8H,1H3/q+1.
What are the key properties of 2-methyl-3aH-isoindol-2-ium?
2-methyl-3aH-isoindol-2-ium has a molecular weight of 132.19 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3aH-isoindol-2-ium is sourced from PubChem (CID 155692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).