(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide

C10H8BF3NO2- — CID 63703881

IUPAC(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
SMILESO=C1Cc2ccccc2C(=O)N1C[B-](F)(F)F
InChIInChI=1S/C10H8BF3NO2/c12-11(13,14)6-15-9(16)5-7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2/q-1
InChIKeyZMRNMDVPXCYUNU-UHFFFAOYSA-N
MW241.99 g/mol
LogP1.60
Rot. Bonds2

About (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide

(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide (PubChem CID 63703881) has the molecular formula C10H8BF3NO2- and a molecular weight of 241.99 g/mol. Its IUPAC name is (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
PubChem CID63703881
Molecular FormulaC10H8BF3NO2-
Molecular Weight241.99 g/mol
Exact Mass242.06
IUPAC Name(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
SMILESO=C1Cc2ccccc2C(=O)N1C[B-](F)(F)F
InChIInChI=1S/C10H8BF3NO2/c12-11(13,14)6-15-9(16)5-7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2/q-1
InChIKeyZMRNMDVPXCYUNU-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.99
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 65443210
[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate
CID 88850187
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
CID 43169305
2-(4-amino-3,3-dimethylbutyl)-4H-isoquinoline-1,3-dione
CID 65247176

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide?
The IUPAC name of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide (CID 63703881) is (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide?
The canonical SMILES for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide is O=C1Cc2ccccc2C(=O)N1C[B-](F)(F)F.
What is the InChIKey of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide?
The InChIKey is ZMRNMDVPXCYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BF3NO2/c12-11(13,14)6-15-9(16)5-7-3-1-2-4-8(7)10(15)17/h1-4H,5-6H2/q-1.
What are the key properties of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide?
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide has a molecular weight of 241.99 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63703881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).