3H-isoindol-2-ium-1-amine

C8H9N2+ — CID 3358788

IUPAC3H-isoindol-2-ium-1-amine
SMILESNC1=[NH+]Cc2ccccc21
InChIInChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)/p+1
InChIKeyMTKKGHVQPVOXIL-UHFFFAOYSA-O
MW133.17 g/mol
LogP-1.01
Rot. Bonds

About 3H-isoindol-2-ium-1-amine

3H-isoindol-2-ium-1-amine (PubChem CID 3358788) has the molecular formula C8H9N2+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 3H-isoindol-2-ium-1-amine.

Molecular Properties

Compound Name3H-isoindol-2-ium-1-amine
PubChem CID3358788
Molecular FormulaC8H9N2+
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name3H-isoindol-2-ium-1-amine
SMILESNC1=[NH+]Cc2ccccc21
InChIInChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)/p+1
InChIKeyMTKKGHVQPVOXIL-UHFFFAOYSA-O
XLogP-1.01
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3H-isoindol-2-ium-1-amine?
The IUPAC name of 3H-isoindol-2-ium-1-amine (CID 3358788) is 3H-isoindol-2-ium-1-amine.
What is the SMILES notation for 3H-isoindol-2-ium-1-amine?
The canonical SMILES for 3H-isoindol-2-ium-1-amine is NC1=[NH+]Cc2ccccc21.
What is the InChIKey of 3H-isoindol-2-ium-1-amine?
The InChIKey is MTKKGHVQPVOXIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)/p+1.
What are the key properties of 3H-isoindol-2-ium-1-amine?
3H-isoindol-2-ium-1-amine has a molecular weight of 133.17 g/mol, XLogP of -1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-isoindol-2-ium-1-amine is sourced from PubChem (CID 3358788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).