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

C12H11NO4 — CID 599930

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-7(12(16)17-2)13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3
InChIKeyNNHVWQRYVXVZLH-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.84
Rot. Bonds2

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

methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 599930) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID599930
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-7(12(16)17-2)13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3
InChIKeyNNHVWQRYVXVZLH-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.84
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)propanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 599930) is methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)propanoate is COC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NNHVWQRYVXVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7(12(16)17-2)13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 233.22 g/mol, XLogP of 0.84, 2 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)propanoate is sourced from PubChem (CID 599930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).