(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate

C17H13NO6 — CID 792476

IUPAC(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO6/c1-22-12-8-5-9-13(23-2)14(12)17(21)24-18-15(19)10-6-3-4-7-11(10)16(18)20/h3-9H,1-2H3
InChIKeyOWZQCMILXAXHDT-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.07
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate

(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate (PubChem CID 792476) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate
PubChem CID792476
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO6/c1-22-12-8-5-9-13(23-2)14(12)17(21)24-18-15(19)10-6-3-4-7-11(10)16(18)20/h3-9H,1-2H3
InChIKeyOWZQCMILXAXHDT-UHFFFAOYSA-N
XLogP2.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate (CID 792476) is (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate?
The InChIKey is OWZQCMILXAXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c1-22-12-8-5-9-13(23-2)14(12)17(21)24-18-15(19)10-6-3-4-7-11(10)16(18)20/h3-9H,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate?
(1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate has a molecular weight of 327.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2,6-dimethoxybenzoate is sourced from PubChem (CID 792476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).