4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid

C7H7N3O3 — CID 164932522

IUPAC4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid
SMILESC=CCOc1ncnc(C(=O)O)n1
InChIInChI=1S/C7H7N3O3/c1-2-3-13-7-9-4-8-5(10-7)6(11)12/h2,4H,1,3H2,(H,11,12)
InChIKeyAXCRYLZVWBEELG-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.13
Rot. Bonds4

About 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid

4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid (PubChem CID 164932522) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid
PubChem CID164932522
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid
SMILESC=CCOc1ncnc(C(=O)O)n1
InChIInChI=1S/C7H7N3O3/c1-2-3-13-7-9-4-8-5(10-7)6(11)12/h2,4H,1,3H2,(H,11,12)
InChIKeyAXCRYLZVWBEELG-UHFFFAOYSA-N
XLogP0.13
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid (CID 164932522) is 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid is C=CCOc1ncnc(C(=O)O)n1.
What is the InChIKey of 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid?
The InChIKey is AXCRYLZVWBEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-2-3-13-7-9-4-8-5(10-7)6(11)12/h2,4H,1,3H2,(H,11,12).
What are the key properties of 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid?
4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 164932522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).