2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid

C54H62BBrN8O8 — CID 160852241

About 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid

2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid (PubChem CID 160852241) has the molecular formula C54H62BBrN8O8 and a molecular weight of 1041.85 g/mol. Its IUPAC name is 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid
• PubChem CID: 160852241
• Molecular Formula: C54H62BBrN8O8
• Molecular Weight: 1041.85 g/mol
• Exact Mass: 1040.40
• IUPAC Name: 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid
• SMILES: CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)C1=O.Cc1ccc(C#N)cc1B(O)O
• InChI: InChI=1S/C27H30N4O3.C19H24BrN3O3.C8H8BNO2/c1-16-5-6-17(15-28)11-20(16)18-7-8-22-21(12-18)27(24(32)31(4)25(29)30-27)14-23(34-22)19-9-10-33-26(2,3)13-19;1-18(2)9-11(6-7-25-18)15-10-19(16(24)23(3)17(21)22-19)13-8-12(20)4-5-14(13)26-15;1-6-2-3-7(5-10)4-8(6)9(11)12/h5-8,11-12,19,23H,9-10,13-14H2,1-4H3,(H2,29,30);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,21,22);2-4,11-12H,1H3
• InChIKey: SJKHJVQAAFLUBG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 242.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.85
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid?

The IUPAC name of 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid (CID 160852241) is 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid.

What is the SMILES notation for 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid?

The canonical SMILES for 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid is CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)C1=O.Cc1ccc(C#N)cc1B(O)O.

What is the InChIKey of 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid?

The InChIKey is SJKHJVQAAFLUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C19H24BrN3O3.C8H8BNO2/c1-16-5-6-17(15-28)11-20(16)18-7-8-22-21(12-18)27(24(32)31(4)25(29)30-27)14-23(34-22)19-9-10-33-26(2,3)13-19;1-18(2)9-11(6-7-25-18)15-10-19(16(24)23(3)17(21)22-19)13-8-12(20)4-5-14(13)26-15;1-6-2-3-7(5-10)4-8(6)9(11)12/h5-8,11-12,19,23H,9-10,13-14H2,1-4H3,(H2,29,30);4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,21,22);2-4,11-12H,1H3.

What are the key properties of 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid?

2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid has a molecular weight of 1041.85 g/mol, XLogP of 6.21, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid is sourced from PubChem (CID 160852241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).