2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide

C17H18BN2O3+ — CID 90008811

IUPAC2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide
SMILESNC(=O)[N+]1(B2OCCO2)Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C17H17BN2O3/c19-17(21)20(18-22-10-11-23-18)12-14-8-4-5-9-15(14)16(20)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H-,19,21)/p+1
InChIKeyFBWPFLNNCOLFOV-UHFFFAOYSA-O
MW309.15 g/mol
LogP2.22
Rot. Bonds2

About 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide

2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide (PubChem CID 90008811) has the molecular formula C17H18BN2O3+ and a molecular weight of 309.15 g/mol. Its IUPAC name is 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide.

Molecular Properties

Compound Name2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide
PubChem CID90008811
Molecular FormulaC17H18BN2O3+
Molecular Weight309.15 g/mol
Exact Mass309.14
IUPAC Name2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide
SMILESNC(=O)[N+]1(B2OCCO2)Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C17H17BN2O3/c19-17(21)20(18-22-10-11-23-18)12-14-8-4-5-9-15(14)16(20)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H-,19,21)/p+1
InChIKeyFBWPFLNNCOLFOV-UHFFFAOYSA-O
XLogP2.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide?
The IUPAC name of 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide (CID 90008811) is 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide.
What is the SMILES notation for 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide?
The canonical SMILES for 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide is NC(=O)[N+]1(B2OCCO2)Cc2ccccc2C1c1ccccc1.
What is the InChIKey of 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide?
The InChIKey is FBWPFLNNCOLFOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BN2O3/c19-17(21)20(18-22-10-11-23-18)12-14-8-4-5-9-15(14)16(20)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H-,19,21)/p+1.
What are the key properties of 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide?
2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide has a molecular weight of 309.15 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-dioxaborolan-2-yl)-1-phenyl-1,3-dihydroisoindol-2-ium-2-carboxamide is sourced from PubChem (CID 90008811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).