2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate

C17H12ClNO4 — CID 711245

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO4/c18-14-8-4-3-7-13(14)17(22)23-10-9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-8H,9-10H2
InChIKeyNKBQQRAEHRBRTN-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.79
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate (PubChem CID 711245) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate
PubChem CID711245
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO4/c18-14-8-4-3-7-13(14)17(22)23-10-9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-8H,9-10H2
InChIKeyNKBQQRAEHRBRTN-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.79
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 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate (CID 711245) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1Cl.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate?
The InChIKey is NKBQQRAEHRBRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-14-8-4-3-7-13(14)17(22)23-10-9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-8H,9-10H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate has a molecular weight of 329.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-chlorobenzoate is sourced from PubChem (CID 711245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).