methyl 2-(1,3-dioxoisoindol-2-yl)butanoate

C13H13NO4 — CID 50739478

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h4-7,10H,3H2,1-2H3
InChIKeyMROZWPVRAJLPNM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.23
Rot. Bonds3

About methyl 2-(1,3-dioxoisoindol-2-yl)butanoate

methyl 2-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 50739478) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID50739478
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h4-7,10H,3H2,1-2H3
InChIKeyMROZWPVRAJLPNM-UHFFFAOYSA-N
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)butanoate (CID 50739478) is methyl 2-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)butanoate is CCC(C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is MROZWPVRAJLPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-10(13(17)18-2)14-11(15)8-6-4-5-7-9(8)12(14)16/h4-7,10H,3H2,1-2H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)butanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 247.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 50739478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).