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

C64H61Br4ClN10O15 — CID 162188659

IUPAC3-[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
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(NCl)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H7ClN2O2/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;6-8-3-1-2-4(9)7-5(3)10/h2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;3,8H,1-2H2,(H,7,9,10)
InChIKeyZPZQHUPJEKSHIG-UHFFFAOYSA-N
MW1565.32 g/mol
LogP7.32
Rot. Bonds8

About 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

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 (PubChem CID 162188659) has the molecular formula C64H61Br4ClN10O15 and a molecular weight of 1565.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162188659
Molecular FormulaC64H61Br4ClN10O15
Molecular Weight1565.32 g/mol
Exact Mass1560.07
IUPAC Name3-[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
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(NCl)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H7ClN2O2/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;6-8-3-1-2-4(9)7-5(3)10/h2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;3,8H,1-2H2,(H,7,9,10)
InChIKeyZPZQHUPJEKSHIG-UHFFFAOYSA-N
XLogP7.32
TPSA340.62 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.32
LogP ≤ 57.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(NCl)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 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?
The InChIKey is ZPZQHUPJEKSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H7ClN2O2/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;6-8-3-1-2-4(9)7-5(3)10/h2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;3,8H,1-2H2,(H,7,9,10).
What are the key properties of 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?
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 has a molecular weight of 1565.32 g/mol, XLogP of 7.32, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162188659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).