ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate

C18H16N2O5 — CID 122192568

IUPACethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C18H16N2O5/c1-2-25-18(24)15-14-12(8-5-9-13(14)21)19-16(22)10-6-3-4-7-11(10)17(23)20(15)19/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyGSLPTKMWMPJEJW-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.25
Rot. Bonds2

About ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate

ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate (PubChem CID 122192568) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate.

Molecular Properties

Compound Nameethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate
PubChem CID122192568
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Nameethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C18H16N2O5/c1-2-25-18(24)15-14-12(8-5-9-13(14)21)19-16(22)10-6-3-4-7-11(10)17(23)20(15)19/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyGSLPTKMWMPJEJW-UHFFFAOYSA-N
XLogP1.25
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate?
The IUPAC name of ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate (CID 122192568) is ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate.
What is the SMILES notation for ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate?
The canonical SMILES for ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate is CCOC(=O)C1C2=C(CCCC2=O)n2c(=O)c3ccccc3c(=O)n21.
What is the InChIKey of ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate?
The InChIKey is GSLPTKMWMPJEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-2-25-18(24)15-14-12(8-5-9-13(14)21)19-16(22)10-6-3-4-7-11(10)17(23)20(15)19/h3-4,6-7,15H,2,5,8-9H2,1H3.
What are the key properties of ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate?
ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate is sourced from PubChem (CID 122192568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).