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

C10H14N2O4 — CID 60730622

IUPACbutyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCCOC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O4/c1-2-3-6-16-10(15)7-12-9(14)5-4-8(13)11-12/h4-5H,2-3,6-7H2,1H3,(H,11,13)
InChIKeyPTDHSIPZELINOS-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.12
Rot. Bonds5

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

butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 60730622) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID60730622
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namebutyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCCOC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O4/c1-2-3-6-16-10(15)7-12-9(14)5-4-8(13)11-12/h4-5H,2-3,6-7H2,1H3,(H,11,13)
InChIKeyPTDHSIPZELINOS-UHFFFAOYSA-N
XLogP-0.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 88749825
2-(2-methoxyethyl)-1H-pyridazine-3,6-dione
CID 138715540
2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 1615790
4-[2,2-Bis(2-methoxy-2-oxoethyl)hydrazinyl]-4-oxobut-2-enoate
CID 6998331
ethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607783
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 60730622) is butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is CCCCOC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is PTDHSIPZELINOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-6-16-10(15)7-12-9(14)5-4-8(13)11-12/h4-5H,2-3,6-7H2,1H3,(H,11,13).
What are the key properties of butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate?
butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 226.23 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 60730622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).