ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate

C10H14N2O5 — CID 82775496

IUPACethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O5/c1-2-17-10(16)5-7(13)6-12-9(15)4-3-8(14)11-12/h3-4,7,13H,2,5-6H2,1H3,(H,11,14)
InChIKeyOARJWMJVXGXQTF-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.15
Rot. Bonds5

About ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate

ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate (PubChem CID 82775496) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
PubChem CID82775496
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Nameethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O5/c1-2-17-10(16)5-7(13)6-12-9(15)4-3-8(14)11-12/h3-4,7,13H,2,5-6H2,1H3,(H,11,14)
InChIKeyOARJWMJVXGXQTF-UHFFFAOYSA-N
XLogP-1.15
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]morpholin-2-yl]acetic acid
CID 66433022
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82775280
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82777780
ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
CID 82778052
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate (CID 82775496) is ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
The InChIKey is OARJWMJVXGXQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-2-17-10(16)5-7(13)6-12-9(15)4-3-8(14)11-12/h3-4,7,13H,2,5-6H2,1H3,(H,11,14).
What are the key properties of ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate has a molecular weight of 242.23 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82775496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).