propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate

C9H12N2O4 — CID 112724764

IUPACpropyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCOC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-2-5-15-9(14)6-11-8(13)4-3-7(12)10-11/h3-4H,2,5-6H2,1H3,(H,10,12)
InChIKeyIGJYVZCGMKLWFB-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.51
Rot. Bonds4

About propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate

propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 112724764) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID112724764
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namepropyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCOC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-2-5-15-9(14)6-11-8(13)4-3-7(12)10-11/h3-4H,2,5-6H2,1H3,(H,10,12)
InChIKeyIGJYVZCGMKLWFB-UHFFFAOYSA-N
XLogP-0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 112724764) is propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is CCCOC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is IGJYVZCGMKLWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-5-15-9(14)6-11-8(13)4-3-7(12)10-11/h3-4H,2,5-6H2,1H3,(H,10,12).
What are the key properties of propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 112724764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).