benzyl 2-(1,3-dioxoisoindol-2-yl)acetate

C17H13NO4 — CID 734943

IUPACbenzyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C17H13NO4/c19-15(22-11-12-6-2-1-3-7-12)10-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2
InChIKeyZEPWLIRVEXNIJB-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.03
Rot. Bonds4

About benzyl 2-(1,3-dioxoisoindol-2-yl)acetate

benzyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 734943) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is benzyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID734943
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namebenzyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C17H13NO4/c19-15(22-11-12-6-2-1-3-7-12)10-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2
InChIKeyZEPWLIRVEXNIJB-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.03
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 benzyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of benzyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 734943) is benzyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for benzyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for benzyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZEPWLIRVEXNIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(22-11-12-6-2-1-3-7-12)10-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2.
What are the key properties of benzyl 2-(1,3-dioxoisoindol-2-yl)acetate?
benzyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 295.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 734943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).