ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate

C14H14N2O5 — CID 63898896

IUPACethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H14N2O5/c1-2-21-12(18)7-9(17)8-16-14(20)11-6-4-3-5-10(11)13(19)15-16/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyZSKPUTYKFMVSGQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.21
Rot. Bonds5

About ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate

ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate (PubChem CID 63898896) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
PubChem CID63898896
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H14N2O5/c1-2-21-12(18)7-9(17)8-16-14(20)11-6-4-3-5-10(11)13(19)15-16/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyZSKPUTYKFMVSGQ-UHFFFAOYSA-N
XLogP0.21
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24518425
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 30475095
ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
CID 134811771
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9418997
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate (CID 63898896) is ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate?
The InChIKey is ZSKPUTYKFMVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-21-12(18)7-9(17)8-16-14(20)11-6-4-3-5-10(11)13(19)15-16/h3-6H,2,7-8H2,1H3,(H,15,19).
What are the key properties of ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate?
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate has a molecular weight of 290.28 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate is sourced from PubChem (CID 63898896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).