(1,3-dioxoisoindol-2-yl) 4-iodobenzoate

C15H8INO4 — CID 5461741

IUPAC(1,3-dioxoisoindol-2-yl) 4-iodobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C15H8INO4/c16-10-7-5-9(6-8-10)15(20)21-17-13(18)11-3-1-2-4-12(11)14(17)19/h1-8H
InChIKeyQXGWSSHFWLLOKB-UHFFFAOYSA-N
MW393.14 g/mol
LogP2.66
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 4-iodobenzoate

(1,3-dioxoisoindol-2-yl) 4-iodobenzoate (PubChem CID 5461741) has the molecular formula C15H8INO4 and a molecular weight of 393.14 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-iodobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-iodobenzoate
PubChem CID5461741
Molecular FormulaC15H8INO4
Molecular Weight393.14 g/mol
Exact Mass392.95
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-iodobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C15H8INO4/c16-10-7-5-9(6-8-10)15(20)21-17-13(18)11-3-1-2-4-12(11)14(17)19/h1-8H
InChIKeyQXGWSSHFWLLOKB-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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Related Compounds

CID 255292
CID 255292
CID 704835
CID 704835
CID 792579
CID 792579
CID 1322784
CID 1322784
CID 322778
CID 322778
CID 208293
CID 208293
CID 265566
CID 265566
CID 747553
CID 747553
CID 789654
CID 789654
CID 1474087
CID 1474087
CID 1477060
CID 1477060
CID 3693673
CID 3693673

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-iodobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-iodobenzoate (CID 5461741) is (1,3-dioxoisoindol-2-yl) 4-iodobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-iodobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-iodobenzoate is O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(I)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-iodobenzoate?
The InChIKey is QXGWSSHFWLLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8INO4/c16-10-7-5-9(6-8-10)15(20)21-17-13(18)11-3-1-2-4-12(11)14(17)19/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-iodobenzoate?
(1,3-dioxoisoindol-2-yl) 4-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) 4-iodobenzoate is sourced from PubChem (CID 5461741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).