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

C57H57BBr6N2O12 — CID 158820353

IUPAC6-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
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1CBr.Cc1ccc(Br)cc1C(=O)O.O=C1NCc2ccc(Br)cc21
InChIInChI=1S/C14H18BNO3.C9H8Br2O2.2C9H9BrO2.C8H6BrNO.C8H7BrO2/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;1-13-9(12)8-4-7(11)3-2-6(8)5-10;2*1-6-3-4-7(10)5-8(6)9(11)12-2;9-6-2-1-5-4-10-8(11)7(5)3-6;1-5-2-3-6(9)4-7(5)8(10)11/h5-7H,8H2,1-4H3,(H,16,17);2-4H,5H2,1H3;2*3-5H,1-2H3;1-3H,4H2,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyIVUCZTYZOROMPT-UHFFFAOYSA-N
MW1452.32 g/mol
LogP13.60
Rot. Bonds6

About 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

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 (PubChem CID 158820353) has the molecular formula C57H57BBr6N2O12 and a molecular weight of 1452.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158820353
Molecular FormulaC57H57BBr6N2O12
Molecular Weight1452.32 g/mol
Exact Mass1445.91
IUPAC Name6-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
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1CBr.Cc1ccc(Br)cc1C(=O)O.O=C1NCc2ccc(Br)cc21
InChIInChI=1S/C14H18BNO3.C9H8Br2O2.2C9H9BrO2.C8H6BrNO.C8H7BrO2/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;1-13-9(12)8-4-7(11)3-2-6(8)5-10;2*1-6-3-4-7(10)5-8(6)9(11)12-2;9-6-2-1-5-4-10-8(11)7(5)3-6;1-5-2-3-6(9)4-7(5)8(10)11/h5-7H,8H2,1-4H3,(H,16,17);2-4H,5H2,1H3;2*3-5H,1-2H3;1-3H,4H2,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyIVUCZTYZOROMPT-UHFFFAOYSA-N
XLogP13.60
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.32
LogP ≤ 513.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1C.COC(=O)c1cc(Br)ccc1CBr.Cc1ccc(Br)cc1C(=O)O.O=C1NCc2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is IVUCZTYZOROMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO3.C9H8Br2O2.2C9H9BrO2.C8H6BrNO.C8H7BrO2/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;1-13-9(12)8-4-7(11)3-2-6(8)5-10;2*1-6-3-4-7(10)5-8(6)9(11)12-2;9-6-2-1-5-4-10-8(11)7(5)3-6;1-5-2-3-6(9)4-7(5)8(10)11/h5-7H,8H2,1-4H3,(H,16,17);2-4H,5H2,1H3;2*3-5H,1-2H3;1-3H,4H2,(H,10,11);2-4H,1H3,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 1452.32 g/mol, XLogP of 13.60, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158820353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).