methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C9H9N3O3 — CID 135510278

IUPACmethyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2nc[nH]c(=O)c2c1C
InChIInChI=1S/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13)
InChIKeyPMKPHIGFZNWPQI-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.12
Rot. Bonds1

About methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 135510278) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID135510278
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Namemethyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2nc[nH]c(=O)c2c1C
InChIInChI=1S/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13)
InChIKeyPMKPHIGFZNWPQI-UHFFFAOYSA-N
XLogP0.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 135510278) is methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cn2nc[nH]c(=O)c2c1C.
What is the InChIKey of methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is PMKPHIGFZNWPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13).
What are the key properties of methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 135510278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).