2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
C78H93BBr6N12O17 — CID 157050104
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(O)c(Br)n1.Cc1ccc(O)cn1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc2c(n1)OCCO2.Cc1nc2c(cc1-c1ccc(N)nc1)OCCO2.Cc1nc2c(cc1Br)OCCO2.Cc1nc2c(cc1Br)OCCO2.OCCBr
InChIInChI=1S/C13H13N3O2.C11H17BN2O2.2C8H8BrNO2.2C8H10BrNO2.C8H9NO2.C6H6BrNO.C6H7NO.C2H5BrO/c1-8-10(9-2-3-12(14)15-7-9)6-11-13(16-8)18-5-4-17-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-6(9)4-7-8(10-5)12-3-2-11-7;2*1-6-2-3-7(8(9)10-6)12-5-4-11;1-6-2-3-7-8(9-6)11-5-4-10-7;1-4-2-3-5(9)6(7)8-4;1-5-2-3-6(8)4-7-5;3-1-2-4/h2-3,6-7H,4-5H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2*4H,2-3H2,1H3;2*2-3,11H,4-5H2,1H3;2-3H,4-5H2,1H3;2-3,9H,1H3;2-4,8H,1H3;4H,1-2H2
InChIKeyAACFGIHFURTSCJ-UHFFFAOYSA-N
MW1960.90 g/mol
LogP14.15
Rot. Bonds9
About 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 157050104) has the molecular formula C78H93BBr6N12O17 and a molecular weight of 1960.90 g/mol. Its IUPAC name is 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
Molecular Properties
| Compound Name | 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine |
|---|---|
| PubChem CID | 157050104 |
| Molecular Formula | C78H93BBr6N12O17 |
| Molecular Weight | 1960.90 g/mol |
| Exact Mass | 1954.20 |
| IUPAC Name | 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine |
| SMILES | CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(O)c(Br)n1.Cc1ccc(O)cn1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc2c(n1)OCCO2.Cc1nc2c(cc1-c1ccc(N)nc1)OCCO2.Cc1nc2c(cc1Br)OCCO2.Cc1nc2c(cc1Br)OCCO2.OCCBr |
| InChI | InChI=1S/C13H13N3O2.C11H17BN2O2.2C8H8BrNO2.2C8H10BrNO2.C8H9NO2.C6H6BrNO.C6H7NO.C2H5BrO/c1-8-10(9-2-3-12(14)15-7-9)6-11-13(16-8)18-5-4-17-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-6(9)4-7-8(10-5)12-3-2-11-7;2*1-6-2-3-7(8(9)10-6)12-5-4-11;1-6-2-3-7-8(9-6)11-5-4-10-7;1-4-2-3-5(9)6(7)8-4;1-5-2-3-6(8)4-7-5;3-1-2-4/h2-3,6-7H,4-5H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2*4H,2-3H2,1H3;2*2-3,11H,4-5H2,1H3;2-3H,4-5H2,1H3;2-3,9H,1H3;2-4,8H,1H3;4H,1-2H2 |
| InChIKey | AACFGIHFURTSCJ-UHFFFAOYSA-N |
| XLogP | 14.15 |
| TPSA | 392.85 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1960.90 |
| LogP ≤ 5 | 14.15 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 157050104) is 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(O)c(Br)n1.Cc1ccc(O)cn1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc(OCCO)c(Br)n1.Cc1ccc2c(n1)OCCO2.Cc1nc2c(cc1-c1ccc(N)nc1)OCCO2.Cc1nc2c(cc1Br)OCCO2.Cc1nc2c(cc1Br)OCCO2.OCCBr.
What is the InChIKey of 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is AACFGIHFURTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C11H17BN2O2.2C8H8BrNO2.2C8H10BrNO2.C8H9NO2.C6H6BrNO.C6H7NO.C2H5BrO/c1-8-10(9-2-3-12(14)15-7-9)6-11-13(16-8)18-5-4-17-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-5-6(9)4-7-8(10-5)12-3-2-11-7;2*1-6-2-3-7(8(9)10-6)12-5-4-11;1-6-2-3-7-8(9-6)11-5-4-10-7;1-4-2-3-5(9)6(7)8-4;1-5-2-3-6(8)4-7-5;3-1-2-4/h2-3,6-7H,4-5H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2*4H,2-3H2,1H3;2*2-3,11H,4-5H2,1H3;2-3H,4-5H2,1H3;2-3,9H,1H3;2-4,8H,1H3;4H,1-2H2.
What are the key properties of 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1960.90 g/mol, XLogP of 14.15, 9 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;bis(7-bromo-6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);2-bromo-6-methylpyridin-3-ol;bis(2-[(2-bromo-6-methyl-3-pyridinyl)oxy]ethanol);6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;5-(6-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyridin-2-amine;6-methylpyridin-3-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 157050104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157050104 — identifiers, structure, computed properties (public domain)
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