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

C13H14N2O4 — CID 43378338

IUPACmethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-19-11(16)7-4-8-15-13(18)10-6-3-2-5-9(10)12(17)14-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)
InChIKeyUXMSEKDAJLJKGX-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.64
Rot. Bonds4

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

methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate (PubChem CID 43378338) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
PubChem CID43378338
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-19-11(16)7-4-8-15-13(18)10-6-3-2-5-9(10)12(17)14-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)
InChIKeyUXMSEKDAJLJKGX-UHFFFAOYSA-N
XLogP0.64
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
CID 134811771
benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 23934388
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 40723461
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
methyl 2-(3-oxo-2H-indazol-1-yl)acetate
CID 15084551
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate?
The IUPAC name of methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate (CID 43378338) is methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate.
What is the SMILES notation for methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate?
The canonical SMILES for methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate is COC(=O)CCCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate?
The InChIKey is UXMSEKDAJLJKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-11(16)7-4-8-15-13(18)10-6-3-2-5-9(10)12(17)14-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,17).
What are the key properties of methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate?
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate has a molecular weight of 262.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate is sourced from PubChem (CID 43378338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).