6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate

C70H76Br6N4O11 — CID 167558366

IUPAC6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1C.Cc1cc(Br)cc(C(=O)O)c1C.Cc1cc(Br)cc(C(=O)O)c1CBr.Cc1cc(Br)cc2c1C(C)(C)N(C)C2=O.Cc1cc(Br)cc2c1CNC2=O.Cc1cc(N)cc2c1C(C)(C)N(C)C2=O.Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO.C12H16N2O.C10H11BrO2.C9H8Br2O2.C9H8BrNO.C9H9BrO2.C9H10O2/c2*1-7-5-8(13)6-9-10(7)12(2,3)14(4)11(9)15;1-6-4-8(11)5-9(7(6)2)10(12)13-3;1-5-2-6(11)3-7(9(12)13)8(5)4-10;1-5-2-6(10)3-7-8(5)4-11-9(7)12;1-5-3-7(10)4-8(6(5)2)9(11)12;1-6-4-3-5-8(7(6)2)9(10)11/h5-6H,1-4H3;5-6H,13H2,1-4H3;4-5H,1-3H3;2-3H,4H2,1H3,(H,12,13);2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyDHTQEBJIIOKODR-UHFFFAOYSA-N
MW1628.82 g/mol
LogP17.95
Rot. Bonds5

About 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate

6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate (PubChem CID 167558366) has the molecular formula C70H76Br6N4O11 and a molecular weight of 1628.82 g/mol. Its IUPAC name is 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate.

Molecular Properties

Compound Name6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate
PubChem CID167558366
Molecular FormulaC70H76Br6N4O11
Molecular Weight1628.82 g/mol
Exact Mass1622.06
IUPAC Name6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1C.Cc1cc(Br)cc(C(=O)O)c1C.Cc1cc(Br)cc(C(=O)O)c1CBr.Cc1cc(Br)cc2c1C(C)(C)N(C)C2=O.Cc1cc(Br)cc2c1CNC2=O.Cc1cc(N)cc2c1C(C)(C)N(C)C2=O.Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO.C12H16N2O.C10H11BrO2.C9H8Br2O2.C9H8BrNO.C9H9BrO2.C9H10O2/c2*1-7-5-8(13)6-9-10(7)12(2,3)14(4)11(9)15;1-6-4-8(11)5-9(7(6)2)10(12)13-3;1-5-2-6(11)3-7(9(12)13)8(5)4-10;1-5-2-6(10)3-7-8(5)4-11-9(7)12;1-5-3-7(10)4-8(6(5)2)9(11)12;1-6-4-3-5-8(7(6)2)9(10)11/h5-6H,1-4H3;5-6H,13H2,1-4H3;4-5H,1-3H3;2-3H,4H2,1H3,(H,12,13);2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyDHTQEBJIIOKODR-UHFFFAOYSA-N
XLogP17.95
TPSA233.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001628.82
LogP ≤ 517.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate with MolForge

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Related Compounds

6-Bromo-2,3-dihydroisoindol-1-one;5-bromo-2-methylbenzoic acid;methyl 5-bromo-2-(bromomethyl)benzoate;bis(methyl 5-bromo-2-methylbenzoate);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
CID 158820353
bromobenzene;N-hydroxy-2-phenyl-1,3-dihydroisoindole-4-carboxamide;methyl 2,3-dihydro-1H-isoindole-4-carboxylate;methyl 2-phenyl-1,3-dihydroisoindole-4-carboxylate
CID 159556611
5-Bromo-2-methylbenzoic acid;3-[[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbenzoyl]amino]-2,4-dimethylbenzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 3-[(5-bromo-2-methylbenzoyl)amino]-2,4-dimethylbenzoate;methyl 3-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-methylbenzoyl]amino]-2,4-dimethylbenzoate;methyl 3-[[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbenzoyl]amino]-2,4-dimethylbenzoate
CID 160114731
3-aminobenzoic acid;4-bromo-2-methylbenzoic acid;2-(3-carboxyphenyl)-1-oxo-3H-isoindole-5-carboxylic acid;deuterium monohydride;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)benzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 2-(bromomethyl)-4-isocyanobenzoate;methyl 4-isocyano-2-methylbenzoate
CID 160402196
5-bromo-7-methyl-2-(3-methylbutan-2-yl)-3H-isoindol-1-one;deuterium monohydride;methane;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;N-[3-[7-methyl-2-(3-methylbutan-2-yl)-1-oxo-3H-isoindol-5-yl]phenyl]methanesulfonamide
CID 160927101
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride
CID 160979391
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(chloroamino)piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate
CID 162188659
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride
CID 167542347

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate?
The IUPAC name of 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate (CID 167558366) is 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate.
What is the SMILES notation for 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate?
The canonical SMILES for 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate is COC(=O)c1cc(Br)cc(C)c1C.Cc1cc(Br)cc(C(=O)O)c1C.Cc1cc(Br)cc(C(=O)O)c1CBr.Cc1cc(Br)cc2c1C(C)(C)N(C)C2=O.Cc1cc(Br)cc2c1CNC2=O.Cc1cc(N)cc2c1C(C)(C)N(C)C2=O.Cc1cccc(C(=O)O)c1C.
What is the InChIKey of 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate?
The InChIKey is DHTQEBJIIOKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO.C12H16N2O.C10H11BrO2.C9H8Br2O2.C9H8BrNO.C9H9BrO2.C9H10O2/c2*1-7-5-8(13)6-9-10(7)12(2,3)14(4)11(9)15;1-6-4-8(11)5-9(7(6)2)10(12)13-3;1-5-2-6(11)3-7(9(12)13)8(5)4-10;1-5-2-6(10)3-7-8(5)4-11-9(7)12;1-5-3-7(10)4-8(6(5)2)9(11)12;1-6-4-3-5-8(7(6)2)9(10)11/h5-6H,1-4H3;5-6H,13H2,1-4H3;4-5H,1-3H3;2-3H,4H2,1H3,(H,12,13);2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11).
What are the key properties of 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate?
6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate has a molecular weight of 1628.82 g/mol, XLogP of 17.95, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3,3,4-tetramethylisoindol-1-one;5-bromo-2-(bromomethyl)-3-methylbenzoic acid;5-bromo-2,3-dimethylbenzoic acid;6-bromo-4-methyl-2,3-dihydroisoindol-1-one;6-bromo-2,3,3,4-tetramethylisoindol-1-one;2,3-dimethylbenzoic acid;methyl 5-bromo-2,3-dimethylbenzoate is sourced from PubChem (CID 167558366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).