2,3-dihydro-1H-isoindol-2-ium;ethane;chloride

C12H22ClN — CID 159284201

IUPAC2,3-dihydro-1H-isoindol-2-ium;ethane;chloride
SMILESCC.CC.[Cl-].c1ccc2c(c1)C[NH2+]C2
InChIInChI=1S/C8H9N.2C2H6.ClH/c1-2-4-8-6-9-5-7(8)3-1;2*1-2;/h1-4,9H,5-6H2;2*1-2H3;1H
InChIKeyCUZMUNUWUUYQFF-UHFFFAOYSA-N
MW215.77 g/mol
LogP-0.68
Rot. Bonds

About 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride

2,3-dihydro-1H-isoindol-2-ium;ethane;chloride (PubChem CID 159284201) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-2-ium;ethane;chloride
PubChem CID159284201
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name2,3-dihydro-1H-isoindol-2-ium;ethane;chloride
SMILESCC.CC.[Cl-].c1ccc2c(c1)C[NH2+]C2
InChIInChI=1S/C8H9N.2C2H6.ClH/c1-2-4-8-6-9-5-7(8)3-1;2*1-2;/h1-4,9H,5-6H2;2*1-2H3;1H
InChIKeyCUZMUNUWUUYQFF-UHFFFAOYSA-N
XLogP-0.68
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride?
The IUPAC name of 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride (CID 159284201) is 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride?
The canonical SMILES for 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride is CC.CC.[Cl-].c1ccc2c(c1)C[NH2+]C2.
What is the InChIKey of 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride?
The InChIKey is CUZMUNUWUUYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.2C2H6.ClH/c1-2-4-8-6-9-5-7(8)3-1;2*1-2;/h1-4,9H,5-6H2;2*1-2H3;1H.
What are the key properties of 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride?
2,3-dihydro-1H-isoindol-2-ium;ethane;chloride has a molecular weight of 215.77 g/mol, XLogP of -0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-2-ium;ethane;chloride is sourced from PubChem (CID 159284201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).