(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid

C5H8BN3O5 — CID 134954843

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid
SMILESCOc1nc(OC)nc(OB(O)O)n1
InChIInChI=1S/C5H8BN3O5/c1-12-3-7-4(13-2)9-5(8-3)14-6(10)11/h10-11H,1-2H3
InChIKeyQTAIPHQMRWQFPH-UHFFFAOYSA-N
MW200.95 g/mol
LogP-1.76
Rot. Bonds4

About (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid

(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid (PubChem CID 134954843) has the molecular formula C5H8BN3O5 and a molecular weight of 200.95 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid
PubChem CID134954843
Molecular FormulaC5H8BN3O5
Molecular Weight200.95 g/mol
Exact Mass201.06
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid
SMILESCOc1nc(OC)nc(OB(O)O)n1
InChIInChI=1S/C5H8BN3O5/c1-12-3-7-4(13-2)9-5(8-3)14-6(10)11/h10-11H,1-2H3
InChIKeyQTAIPHQMRWQFPH-UHFFFAOYSA-N
XLogP-1.76
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.95
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trimethoxy-1,3,5-triazine
CID 13419
1-Fluoro-2,4,6-trimethoxy-1,3,5-triazin-1-ium
CID 17827063
Potassium 4,6-dimethoxy-1,3,5-triazin-2-olate
CID 23671963
2,4,6-Trimethoxy-1-oxido-1,3,5-triazin-1-ium
CID 19901967
Methanol;tris(rutherfordium);2,4,6-trimethanidyloxy-1,3,5-triazine
CID 59099776
Sodium 4,6-dimethoxy-1,3,5-triazin-2-olate
CID 70409919
4,6-Dimethoxy-1,3,5-triazin-2-olate
CID 86306186
(4,6-Dimethoxy-1,3,5-triazin-2-yl)iminomethylideneazanide
CID 140843052
(4,6-Dimethoxy-1,3,5-triazin-2-yl) hypoiodite
CID 146742073
Molecular iodine;2,4,6-trimethoxy-1,3,5-triazine
CID 159174183
2-Hydroperoxy-4,6-dimethoxy-1,3,5-triazine
CID 168950513
(4,6-Dimethoxy-1,3,5-triazin-2-yl)boronic acid
CID 45091353

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid (CID 134954843) is (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid is COc1nc(OC)nc(OB(O)O)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid?
The InChIKey is QTAIPHQMRWQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN3O5/c1-12-3-7-4(13-2)9-5(8-3)14-6(10)11/h10-11H,1-2H3.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid?
(4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid has a molecular weight of 200.95 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid is sourced from PubChem (CID 134954843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).