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

C9H12N2O4 — CID 60730621

IUPACpropan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCC(C)OC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)15-9(14)5-11-8(13)4-3-7(12)10-11/h3-4,6H,5H2,1-2H3,(H,10,12)
InChIKeyOGZZLNRPUGVWIW-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.51
Rot. Bonds3

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

propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 60730621) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID60730621
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namepropan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCC(C)OC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)15-9(14)5-11-8(13)4-3-7(12)10-11/h3-4,6H,5H2,1-2H3,(H,10,12)
InChIKeyOGZZLNRPUGVWIW-UHFFFAOYSA-N
XLogP-0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 28888360
ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
CID 81296720
Methyl 2-(3,6-dioxo-1,2-dihydropyridazinyl)acetate
CID 3375754
2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 88749825
4-[2,2-Bis(2-methoxy-2-oxoethyl)hydrazinyl]-4-oxobut-2-enoate
CID 6998331
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetate
CID 43404707
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 54979455
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 55003373
propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 55168531
butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 60730622
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetate
CID 60811380

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 60730621) is propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is CC(C)OC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is OGZZLNRPUGVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(2)15-9(14)5-11-8(13)4-3-7(12)10-11/h3-4,6H,5H2,1-2H3,(H,10,12).
What are the key properties of propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 60730621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).