(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate

C12H15N3O5 — CID 155365117

IUPAC(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate
SMILESCCCN1CCn2ncc(=O)c(OCOC=O)c2C1=O
InChIInChI=1S/C12H15N3O5/c1-2-3-14-4-5-15-10(12(14)18)11(9(17)6-13-15)20-8-19-7-16/h6-7H,2-5,8H2,1H3
InChIKeyLHTCXRVQJKFHEI-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.38
Rot. Bonds6

About (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate

(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate (PubChem CID 155365117) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate.

Molecular Properties

Compound Name(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate
PubChem CID155365117
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate
SMILESCCCN1CCn2ncc(=O)c(OCOC=O)c2C1=O
InChIInChI=1S/C12H15N3O5/c1-2-3-14-4-5-15-10(12(14)18)11(9(17)6-13-15)20-8-19-7-16/h6-7H,2-5,8H2,1H3
InChIKeyLHTCXRVQJKFHEI-UHFFFAOYSA-N
XLogP-0.38
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate?
The IUPAC name of (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate (CID 155365117) is (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate.
What is the SMILES notation for (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate?
The canonical SMILES for (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate is CCCN1CCn2ncc(=O)c(OCOC=O)c2C1=O.
What is the InChIKey of (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate?
The InChIKey is LHTCXRVQJKFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-3-14-4-5-15-10(12(14)18)11(9(17)6-13-15)20-8-19-7-16/h6-7H,2-5,8H2,1H3.
What are the key properties of (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate?
(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate has a molecular weight of 281.27 g/mol, XLogP of -0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl)oxymethyl formate is sourced from PubChem (CID 155365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).