ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C9H9N3O4 — CID 56924578

IUPACethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(=O)[nH]n2c1
InChIInChI=1S/C9H9N3O4/c1-2-16-8(14)5-3-6-7(13)10-9(15)11-12(6)4-5/h3-4H,2H2,1H3,(H2,10,11,13,15)
InChIKeyBDHDGKDBPAJZEG-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.51
Rot. Bonds2

About ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 56924578) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID56924578
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Nameethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(=O)[nH]n2c1
InChIInChI=1S/C9H9N3O4/c1-2-16-8(14)5-3-6-7(13)10-9(15)11-12(6)4-5/h3-4H,2H2,1H3,(H2,10,11,13,15)
InChIKeyBDHDGKDBPAJZEG-UHFFFAOYSA-N
XLogP-0.51
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 56924578) is ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cc2c(=O)[nH]c(=O)[nH]n2c1.
What is the InChIKey of ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is BDHDGKDBPAJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-2-16-8(14)5-3-6-7(13)10-9(15)11-12(6)4-5/h3-4H,2H2,1H3,(H2,10,11,13,15).
What are the key properties of ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 223.19 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 56924578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).