2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine

C5H7N3O4 — CID 168950513

IUPAC2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(OO)n1
InChIInChI=1S/C5H7N3O4/c1-10-3-6-4(11-2)8-5(7-3)12-9/h9H,1-2H3
InChIKeyXHYCXQQHAITJLT-UHFFFAOYSA-N
MW173.13 g/mol
LogP-0.26
Rot. Bonds3

About 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine

2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine (PubChem CID 168950513) has the molecular formula C5H7N3O4 and a molecular weight of 173.13 g/mol. Its IUPAC name is 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine
PubChem CID168950513
Molecular FormulaC5H7N3O4
Molecular Weight173.13 g/mol
Exact Mass173.04
IUPAC Name2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(OO)n1
InChIInChI=1S/C5H7N3O4/c1-10-3-6-4(11-2)8-5(7-3)12-9/h9H,1-2H3
InChIKeyXHYCXQQHAITJLT-UHFFFAOYSA-N
XLogP-0.26
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4,6-dimethoxy-1,3,5-triazine
CID 18450
2,4,6-Trimethoxy-1,3,5-triazine
CID 13419
2-Azido-4,6-dimethoxy-1,3,5-triazine
CID 35499
1-Fluoro-2,4,6-trimethoxy-1,3,5-triazin-1-ium
CID 17827063
2-Fluoro-4,6-dimethoxy-1,3,5-triazine
CID 150249762
Potassium 4,6-dimethoxy-1,3,5-triazin-2-olate
CID 23671963
(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid
CID 134954843
2-Iodo-4,6-dimethoxy-1,3,5-triazine
CID 13781787
2,4,6-Trimethoxy-1-oxido-1,3,5-triazin-1-ium
CID 19901967
2-Bromo-4,6-dimethoxy-1,3,5-triazine
CID 21549795
2-Isocyanato-4,6-dimethoxy-1,3,5-triazine
CID 23555917
CID 58766103
CID 58766103

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine (CID 168950513) is 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine is COc1nc(OC)nc(OO)n1.
What is the InChIKey of 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is XHYCXQQHAITJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4/c1-10-3-6-4(11-2)8-5(7-3)12-9/h9H,1-2H3.
What are the key properties of 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine?
2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 173.13 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 168950513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).