3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid

C12H11N3O5 — CID 62861962

IUPAC3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
SMILESCOc1nc(OC)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O5/c1-18-10-13-11(19-2)15-12(14-10)20-8-5-3-4-7(6-8)9(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyMDAKJPOALVZLTK-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.38
Rot. Bonds5

About 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid

3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid (PubChem CID 62861962) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
PubChem CID62861962
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
SMILESCOc1nc(OC)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O5/c1-18-10-13-11(19-2)15-12(14-10)20-8-5-3-4-7(6-8)9(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyMDAKJPOALVZLTK-UHFFFAOYSA-N
XLogP1.38
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid?
The IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid (CID 62861962) is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid is COc1nc(OC)nc(Oc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid?
The InChIKey is MDAKJPOALVZLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-18-10-13-11(19-2)15-12(14-10)20-8-5-3-4-7(6-8)9(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid?
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid is sourced from PubChem (CID 62861962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).