2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium

C16H16N+ — CID 140889697

IUPAC2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium
SMILESCc1ccccc1C1c2ccccc2C=[N+]1C
InChIInChI=1S/C16H16N/c1-12-7-3-5-9-14(12)16-15-10-6-4-8-13(15)11-17(16)2/h3-11,16H,1-2H3/q+1
InChIKeyARIUXCSDHXFMIK-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.16
Rot. Bonds1

About 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium

2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium (PubChem CID 140889697) has the molecular formula C16H16N+ and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium
PubChem CID140889697
Molecular FormulaC16H16N+
Molecular Weight222.31 g/mol
Exact Mass222.13
IUPAC Name2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium
SMILESCc1ccccc1C1c2ccccc2C=[N+]1C
InChIInChI=1S/C16H16N/c1-12-7-3-5-9-14(12)16-15-10-6-4-8-13(15)11-17(16)2/h3-11,16H,1-2H3/q+1
InChIKeyARIUXCSDHXFMIK-UHFFFAOYSA-N
XLogP3.16
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-(2-methylphenyl)-9H-indeno[2,1-b]pyridin-1-ium
CID 123474758
3-(2-methylphenyl)-10bH-pyrido[2,1-a]isoindol-5-ium
CID 144963682
2-ethyl-3-(2-methylphenyl)aziridine
CID 123378717
1-[(1R,2R)-2-tert-butylcyclopropyl]-2-methylbenzene
CID 59774098
1,2-xylene
CID 173422016
15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 15668870
(2R,3S)-1,2-dimethyl-3-(2-methylphenyl)aziridine
CID 25150642
methane;1-methyl-2-(2,3,4,5,6-pentakis-phenylcyclohexyl)benzene
CID 142322094
1-methyl-2-(2-methylphenyl)-1H-indene
CID 140997796
azane;1,2-xylene
CID 174280305
1,2-xylene;trihydrochloride
CID 70594732
1,2-xylene;tetrahydrobromide
CID 172843014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium?
The IUPAC name of 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium (CID 140889697) is 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium.
What is the SMILES notation for 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium?
The canonical SMILES for 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium is Cc1ccccc1C1c2ccccc2C=[N+]1C.
What is the InChIKey of 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium?
The InChIKey is ARIUXCSDHXFMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N/c1-12-7-3-5-9-14(12)16-15-10-6-4-8-13(15)11-17(16)2/h3-11,16H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium?
2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium has a molecular weight of 222.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylphenyl)-1H-isoindol-2-ium is sourced from PubChem (CID 140889697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).