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

C11H14N2O6 — CID 88749825

IUPAC2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCC(C)COC(=O)OC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H14N2O6/c1-7(2)6-18-11(17)19-10(16)5-13-9(15)4-3-8(14)12-13/h3-4,7H,5-6H2,1-2H3,(H,12,14)
InChIKeyOLQRCTDQXHDSBJ-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.13
Rot. Bonds4

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

2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 88749825) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID88749825
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCC(C)COC(=O)OC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H14N2O6/c1-7(2)6-18-11(17)19-10(16)5-13-9(15)4-3-8(14)12-13/h3-4,7H,5-6H2,1-2H3,(H,12,14)
InChIKeyOLQRCTDQXHDSBJ-UHFFFAOYSA-N
XLogP-0.13
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
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-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 60730621
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
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 61021995
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 61537336

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 88749825) is 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is CC(C)COC(=O)OC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is OLQRCTDQXHDSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-7(2)6-18-11(17)19-10(16)5-13-9(15)4-3-8(14)12-13/h3-4,7H,5-6H2,1-2H3,(H,12,14).
What are the key properties of 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 270.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 88749825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).