4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C111H127B3Br2IN15O24 — CID 159539009

About 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159539009) has the molecular formula C111H127B3Br2IN15O24 and a molecular weight of 2374.47 g/mol. Its IUPAC name is 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159539009
• Molecular Formula: C111H127B3Br2IN15O24
• Molecular Weight: 2374.47 g/mol
• Exact Mass: 2371.69
• IUPAC Name: 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(CO)c4)nn23)cc1.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1
• InChI: InChI=1S/C25H21N5O3.C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H24B2O4.C12H14BrNO3.C8H7BrO3/c26-14-17-1-3-18(4-2-17)23-15-27-24-8-7-22(28-30(23)24)19-5-6-21(20(13-19)16-31)25(32)29-9-11-33-12-10-29;1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10/h1-8,13,15,31H,9-12,16H2;5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-8H3;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12)
• InChIKey: MDYODFPSJRXPLM-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 476.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.47
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159539009) is 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(CO)c4)nn23)cc1.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.

What is the InChIKey of 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MDYODFPSJRXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3.C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H24B2O4.C12H14BrNO3.C8H7BrO3/c26-14-17-1-3-18(4-2-17)23-15-27-24-8-7-22(28-30(23)24)19-5-6-21(20(13-19)16-31)25(32)29-9-11-33-12-10-29;1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10/h1-8,13,15,31H,9-12,16H2;5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-8H3;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12).

What are the key properties of 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2374.47 g/mol, XLogP of 12.48, 18 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-(hydroxymethyl)benzoic acid;[4-bromo-2-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-imidazo[1,2-b]pyridazin-6-ylphenyl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-(3-iodoimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone;4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159539009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).