5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid

C18H26BBrN2O4 — CID 164973115

IUPAC5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid
SMILESCOc1ncc(B(O)O)cc1C(C)C.COc1ncc(Br)cc1C(C)C
InChIInChI=1S/C9H14BNO3.C9H12BrNO/c1-6(2)8-4-7(10(12)13)5-11-9(8)14-3;1-6(2)8-4-7(10)5-11-9(8)12-3/h4-6,12-13H,1-3H3;4-6H,1-3H3
InChIKeyDJZQVRGPLWSNKE-UHFFFAOYSA-N
MW425.13 g/mol
LogP2.87
Rot. Bonds5

About 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid

5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid (PubChem CID 164973115) has the molecular formula C18H26BBrN2O4 and a molecular weight of 425.13 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid
PubChem CID164973115
Molecular FormulaC18H26BBrN2O4
Molecular Weight425.13 g/mol
Exact Mass424.12
IUPAC Name5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid
SMILESCOc1ncc(B(O)O)cc1C(C)C.COc1ncc(Br)cc1C(C)C
InChIInChI=1S/C9H14BNO3.C9H12BrNO/c1-6(2)8-4-7(10(12)13)5-11-9(8)14-3;1-6(2)8-4-7(10)5-11-9(8)12-3/h4-6,12-13H,1-3H3;4-6H,1-3H3
InChIKeyDJZQVRGPLWSNKE-UHFFFAOYSA-N
XLogP2.87
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid?
The IUPAC name of 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid (CID 164973115) is 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid.
What is the SMILES notation for 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid?
The canonical SMILES for 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid is COc1ncc(B(O)O)cc1C(C)C.COc1ncc(Br)cc1C(C)C.
What is the InChIKey of 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid?
The InChIKey is DJZQVRGPLWSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO3.C9H12BrNO/c1-6(2)8-4-7(10(12)13)5-11-9(8)14-3;1-6(2)8-4-7(10)5-11-9(8)12-3/h4-6,12-13H,1-3H3;4-6H,1-3H3.
What are the key properties of 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid?
5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid has a molecular weight of 425.13 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-propan-2-ylpyridine;(6-methoxy-5-propan-2-yl-3-pyridinyl)boronic acid is sourced from PubChem (CID 164973115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).