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

C16H15BrN2O — CID 13156081

IUPAC2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide
SMILESNC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21.[Br-]
InChIInChI=1S/C16H14N2O.BrH/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;1H
InChIKeyIZYASXDJTSOONJ-UHFFFAOYSA-N
MW331.21 g/mol
LogP-1.20
Rot. Bonds3

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

2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide (PubChem CID 13156081) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide
PubChem CID13156081
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide
SMILESNC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21.[Br-]
InChIInChI=1S/C16H14N2O.BrH/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;1H
InChIKeyIZYASXDJTSOONJ-UHFFFAOYSA-N
XLogP-1.20
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 5-1.20
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 bromide?
The IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide (CID 13156081) is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide is NC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21.[Br-].
What is the InChIKey of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide?
The InChIKey is IZYASXDJTSOONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.BrH/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;1H.
What are the key properties of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide?
2-(3-amino-1H-isoindol-2-ium-2-yl)-1-phenylethanone bromide has a molecular weight of 331.21 g/mol, XLogP of -1.20, 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 bromide is sourced from PubChem (CID 13156081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).