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

C64H63Br4ClN10O15 — CID 160979391

IUPAC3-[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
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H8N2O2.ClH/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-9-7-17(14(20)10(9)5-8)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;6-3-1-2-4(8)7-5(3)9;/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;3H,1-2,6H2,(H,7,8,9);1H
InChIKeyIAFKXCXWPBVPLW-UHFFFAOYSA-N
MW1567.33 g/mol
LogP6.96
Rot. Bonds7

About 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

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 (PubChem CID 160979391) has the molecular formula C64H63Br4ClN10O15 and a molecular weight of 1567.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160979391
Molecular FormulaC64H63Br4ClN10O15
Molecular Weight1567.33 g/mol
Exact Mass1562.09
IUPAC Name3-[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
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H8N2O2.ClH/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-9-7-17(14(20)10(9)5-8)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;6-3-1-2-4(8)7-5(3)9;/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;3H,1-2,6H2,(H,7,8,9);1H
InChIKeyIAFKXCXWPBVPLW-UHFFFAOYSA-N
XLogP6.96
TPSA354.61 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.33
LogP ≤ 56.96
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': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 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?
The InChIKey is IAFKXCXWPBVPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C5H8N2O2.ClH/c1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-9-7-17(14(20)10(9)5-8)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;6-3-1-2-4(8)7-5(3)9;/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;3H,1-2,6H2,(H,7,8,9);1H.
What are the key properties of 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?
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 has a molecular weight of 1567.33 g/mol, XLogP of 6.96, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).