6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid

C9H9N3O3 — CID 139229843

IUPAC6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n2cn[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-4-6(9(14)15)5(2)12-3-10-11-8(13)7(4)12/h3H,1-2H3,(H,11,13)(H,14,15)
InChIKeyZMCYIYVZWFSFLP-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.34
Rot. Bonds1

About 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid

6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid (PubChem CID 139229843) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid
PubChem CID139229843
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n2cn[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-4-6(9(14)15)5(2)12-3-10-11-8(13)7(4)12/h3H,1-2H3,(H,11,13)(H,14,15)
InChIKeyZMCYIYVZWFSFLP-UHFFFAOYSA-N
XLogP0.34
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid (CID 139229843) is 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid is Cc1c(C(=O)O)c(C)n2cn[nH]c(=O)c12.
What is the InChIKey of 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid?
The InChIKey is ZMCYIYVZWFSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-4-6(9(14)15)5(2)12-3-10-11-8(13)7(4)12/h3H,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid?
6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 139229843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).