2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone

C16H15N2O+ — CID 2303529

IUPAC2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone
SMILESNC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/p+1
InChIKeyGMXDICRNXLEYQM-UHFFFAOYSA-O
MW251.31 g/mol
LogP1.80
Rot. Bonds3

About 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone

2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone (PubChem CID 2303529) has the molecular formula C16H15N2O+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone
PubChem CID2303529
Molecular FormulaC16H15N2O+
Molecular Weight251.31 g/mol
Exact Mass251.12
IUPAC Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone
SMILESNC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/p+1
InChIKeyGMXDICRNXLEYQM-UHFFFAOYSA-O
XLogP1.80
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.80
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-phenylethanone?
The IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone (CID 2303529) is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone is NC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21.
What is the InChIKey of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone?
The InChIKey is GMXDICRNXLEYQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/p+1.
What are the key properties of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone?
2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone has a molecular weight of 251.31 g/mol, XLogP of 1.80, 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-phenylethanone is sourced from PubChem (CID 2303529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).