2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid

C50H42BBrN8O6 — CID 159883497

IUPAC2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N.CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.N#Cc1ccccc1B(O)O
InChIInChI=1S/C25H20N4O2.C18H16BrN3O2.C7H6BNO2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26;1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18;9-5-6-3-1-2-4-7(6)8(10)11/h2-13,22H,14H2,1H3,(H2,27,28);2-9,15H,10H2,1H3,(H2,20,21);1-4,10-11H
InChIKeyNTVJDIIRBZIOMM-UHFFFAOYSA-N
MW941.65 g/mol
LogP5.92
Rot. Bonds4

About 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid

2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid (PubChem CID 159883497) has the molecular formula C50H42BBrN8O6 and a molecular weight of 941.65 g/mol. Its IUPAC name is 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid.

Molecular Properties

Compound Name2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
PubChem CID159883497
Molecular FormulaC50H42BBrN8O6
Molecular Weight941.65 g/mol
Exact Mass940.25
IUPAC Name2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N.CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.N#Cc1ccccc1B(O)O
InChIInChI=1S/C25H20N4O2.C18H16BrN3O2.C7H6BNO2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26;1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18;9-5-6-3-1-2-4-7(6)8(10)11/h2-13,22H,14H2,1H3,(H2,27,28);2-9,15H,10H2,1H3,(H2,20,21);1-4,10-11H
InChIKeyNTVJDIIRBZIOMM-UHFFFAOYSA-N
XLogP5.92
TPSA223.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.65
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid?
The IUPAC name of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid (CID 159883497) is 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid.
What is the SMILES notation for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid?
The canonical SMILES for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid is CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N.CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.N#Cc1ccccc1B(O)O.
What is the InChIKey of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid?
The InChIKey is NTVJDIIRBZIOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2.C18H16BrN3O2.C7H6BNO2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26;1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18;9-5-6-3-1-2-4-7(6)8(10)11/h2-13,22H,14H2,1H3,(H2,27,28);2-9,15H,10H2,1H3,(H2,20,21);1-4,10-11H.
What are the key properties of 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid?
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid has a molecular weight of 941.65 g/mol, XLogP of 5.92, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid is sourced from PubChem (CID 159883497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).