2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone

C17H17N2O+ — CID 13285300

IUPAC2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C17H16N2O/c1-12-6-8-13(9-7-12)16(20)11-19-10-14-4-2-3-5-15(14)17(19)18/h2-9,18H,10-11H2,1H3/p+1
InChIKeyJKKDLZJJMQWIKJ-UHFFFAOYSA-O
MW265.34 g/mol
LogP2.11
Rot. Bonds3

About 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone

2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone (PubChem CID 13285300) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone
PubChem CID13285300
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C17H16N2O/c1-12-6-8-13(9-7-12)16(20)11-19-10-14-4-2-3-5-15(14)17(19)18/h2-9,18H,10-11H2,1H3/p+1
InChIKeyJKKDLZJJMQWIKJ-UHFFFAOYSA-O
XLogP2.11
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone (CID 13285300) is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[N+]2=C(N)c3ccccc3C2)cc1.
What is the InChIKey of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is JKKDLZJJMQWIKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O/c1-12-6-8-13(9-7-12)16(20)11-19-10-14-4-2-3-5-15(14)17(19)18/h2-9,18H,10-11H2,1H3/p+1.
What are the key properties of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone?
2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 265.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 13285300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).