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

C11H13N3O3 — CID 959491

IUPACethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]ncn2c1C
InChIInChI=1S/C11H13N3O3/c1-4-17-11(16)8-6(2)9-10(15)13-12-5-14(9)7(8)3/h5H,4H2,1-3H3,(H,13,15)
InChIKeyVLCGTTWIJOAQFM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.82
Rot. Bonds2

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

ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (PubChem CID 959491) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
PubChem CID959491
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]ncn2c1C
InChIInChI=1S/C11H13N3O3/c1-4-17-11(16)8-6(2)9-10(15)13-12-5-14(9)7(8)3/h5H,4H2,1-3H3,(H,13,15)
InChIKeyVLCGTTWIJOAQFM-UHFFFAOYSA-N
XLogP0.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (CID 959491) is ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]ncn2c1C.
What is the InChIKey of ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The InChIKey is VLCGTTWIJOAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-4-17-11(16)8-6(2)9-10(15)13-12-5-14(9)7(8)3/h5H,4H2,1-3H3,(H,13,15).
What are the key properties of ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 959491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).