2H-isoindol-2-ium bromide

C8H8BrN — CID 155490142

IUPAC2H-isoindol-2-ium bromide
SMILESC1=c2ccccc2=C[NH2+]1.[Br-]
InChIInChI=1S/C8H7N.BrH/c1-2-4-8-6-9-5-7(8)3-1;/h1-6,9H;1H
InChIKeyDCVGVWVHEPVPJT-UHFFFAOYSA-N
MW198.06 g/mol
LogP-4.26
Rot. Bonds

About 2H-isoindol-2-ium bromide

2H-isoindol-2-ium bromide (PubChem CID 155490142) has the molecular formula C8H8BrN and a molecular weight of 198.06 g/mol. Its IUPAC name is 2H-isoindol-2-ium bromide.

Molecular Properties

Compound Name2H-isoindol-2-ium bromide
PubChem CID155490142
Molecular FormulaC8H8BrN
Molecular Weight198.06 g/mol
Exact Mass196.98
IUPAC Name2H-isoindol-2-ium bromide
SMILESC1=c2ccccc2=C[NH2+]1.[Br-]
InChIInChI=1S/C8H7N.BrH/c1-2-4-8-6-9-5-7(8)3-1;/h1-6,9H;1H
InChIKeyDCVGVWVHEPVPJT-UHFFFAOYSA-N
XLogP-4.26
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 5-4.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2H-isoindol-2-ium bromide?
The IUPAC name of 2H-isoindol-2-ium bromide (CID 155490142) is 2H-isoindol-2-ium bromide.
What is the SMILES notation for 2H-isoindol-2-ium bromide?
The canonical SMILES for 2H-isoindol-2-ium bromide is C1=c2ccccc2=C[NH2+]1.[Br-].
What is the InChIKey of 2H-isoindol-2-ium bromide?
The InChIKey is DCVGVWVHEPVPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.BrH/c1-2-4-8-6-9-5-7(8)3-1;/h1-6,9H;1H.
What are the key properties of 2H-isoindol-2-ium bromide?
2H-isoindol-2-ium bromide has a molecular weight of 198.06 g/mol, XLogP of -4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoindol-2-ium bromide is sourced from PubChem (CID 155490142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).