(1,3-dioxoisoindol-2-yl) 2-iodobenzoate

C15H8INO4 — CID 1231002

IUPAC(1,3-dioxoisoindol-2-yl) 2-iodobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1I
InChIInChI=1S/C15H8INO4/c16-12-8-4-3-7-11(12)15(20)21-17-13(18)9-5-1-2-6-10(9)14(17)19/h1-8H
InChIKeyDYUSOXCNCVCOTD-UHFFFAOYSA-N
MW393.14 g/mol
LogP2.66
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 2-iodobenzoate

(1,3-dioxoisoindol-2-yl) 2-iodobenzoate (PubChem CID 1231002) has the molecular formula C15H8INO4 and a molecular weight of 393.14 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-iodobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-iodobenzoate
PubChem CID1231002
Molecular FormulaC15H8INO4
Molecular Weight393.14 g/mol
Exact Mass392.95
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-iodobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1I
InChIInChI=1S/C15H8INO4/c16-12-8-4-3-7-11(12)15(20)21-17-13(18)9-5-1-2-6-10(9)14(17)19/h1-8H
InChIKeyDYUSOXCNCVCOTD-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-iodobenzoate (CID 1231002) is (1,3-dioxoisoindol-2-yl) 2-iodobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-iodobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-iodobenzoate is O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1I.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-iodobenzoate?
The InChIKey is DYUSOXCNCVCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8INO4/c16-12-8-4-3-7-11(12)15(20)21-17-13(18)9-5-1-2-6-10(9)14(17)19/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-iodobenzoate?
(1,3-dioxoisoindol-2-yl) 2-iodobenzoate has a molecular weight of 393.14 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-iodobenzoate is sourced from PubChem (CID 1231002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).