3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid

C18H26BBrN2O8 — CID 159407812

IUPAC3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid
SMILESCOCOCc1nc(OC)ccc1B(O)O.COCOCc1nc(OC)ccc1Br
InChIInChI=1S/C9H14BNO5.C9H12BrNO3/c1-14-6-16-5-8-7(10(12)13)3-4-9(11-8)15-2;1-12-6-14-5-8-7(10)3-4-9(11-8)13-2/h3-4,12-13H,5-6H2,1-2H3;3-4H,5-6H2,1-2H3
InChIKeyLOEMXBDRTSZQPG-UHFFFAOYSA-N
MW489.13 g/mol
LogP0.86
Rot. Bonds11

About 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid

3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid (PubChem CID 159407812) has the molecular formula C18H26BBrN2O8 and a molecular weight of 489.13 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid
PubChem CID159407812
Molecular FormulaC18H26BBrN2O8
Molecular Weight489.13 g/mol
Exact Mass488.10
IUPAC Name3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid
SMILESCOCOCc1nc(OC)ccc1B(O)O.COCOCc1nc(OC)ccc1Br
InChIInChI=1S/C9H14BNO5.C9H12BrNO3/c1-14-6-16-5-8-7(10(12)13)3-4-9(11-8)15-2;1-12-6-14-5-8-7(10)3-4-9(11-8)13-2/h3-4,12-13H,5-6H2,1-2H3;3-4H,5-6H2,1-2H3
InChIKeyLOEMXBDRTSZQPG-UHFFFAOYSA-N
XLogP0.86
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.13
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid with MolForge

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Related Compounds

[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid
CID 140786799
[2-(hydroxymethoxymethyl)-6-methoxy-3-pyridinyl]boronic acid
CID 147146503
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-3-pyridinyl]boronic acid
CID 140786801
3,5-difluoro-2-[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]pyridine
CID 129114740
4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one
CID 10662172
(3-chloro-6-methoxy-2-pyridinyl)methanol
CID 51341990
3-bromo-6-methoxy-2-propan-2-ylpyridine
CID 70868100
boric acid;3,6-dimethoxypyridazine
CID 139090617
[2-methoxy-6-(methoxymethoxymethyl)phenyl]boronic acid
CID 10727916
1-bromo-4-fluoro-2-(methoxymethoxymethyl)benzene
CID 11845573
6-bromo-5-chloro-2-methoxyquinoline
CID 84713362
5-bromo-N-hydroxy-6-(methoxymethyl)pyridine-2-carboximidoyl chloride
CID 170557723

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid (CID 159407812) is 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid is COCOCc1nc(OC)ccc1B(O)O.COCOCc1nc(OC)ccc1Br.
What is the InChIKey of 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid?
The InChIKey is LOEMXBDRTSZQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO5.C9H12BrNO3/c1-14-6-16-5-8-7(10(12)13)3-4-9(11-8)15-2;1-12-6-14-5-8-7(10)3-4-9(11-8)13-2/h3-4,12-13H,5-6H2,1-2H3;3-4H,5-6H2,1-2H3.
What are the key properties of 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid?
3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid has a molecular weight of 489.13 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-(methoxymethoxymethyl)pyridine;[6-methoxy-2-(methoxymethoxymethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159407812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).