methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C12H12N2O4 — CID 801520

IUPACmethyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-12(17)9-5-3-2-4-8(9)11(16)13-14/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyUARDXYNKCIPWFM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.25
Rot. Bonds3

About methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 801520) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID801520
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-12(17)9-5-3-2-4-8(9)11(16)13-14/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyUARDXYNKCIPWFM-UHFFFAOYSA-N
XLogP0.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoic acid
CID 931527
2-Methyl-1,2,3,4-tetrahydrophthalazine-1,4-dione
CID 314939
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2083275
2-Benzyl-2,3-dihydrophthalazine-1,4-dione
CID 582530
3-(1,4-Dioxo-3,4-dihydro-1H-phthalazin-2-yl)-propionic acid isobutyl ester
CID 647169
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione
CID 1584
hexyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 660956
2-Methyl-1,4-dihydropyridazino[1,2-b]phthalazine-6,11-dione
CID 899773
octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]benzohydrazide
CID 2082420
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione
CID 164618200
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 651260

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 801520) is methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is UARDXYNKCIPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-12(17)9-5-3-2-4-8(9)11(16)13-14/h2-5H,6-7H2,1H3,(H,13,16).
What are the key properties of methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 248.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 801520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).