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

C15H8BrNO4 — CID 788586

IUPAC(1,3-dioxoisoindol-2-yl) 4-bromobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrNO4/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
InChIKeyKECWZZBVSLEWKP-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.82
Rot. Bonds2

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

(1,3-dioxoisoindol-2-yl) 4-bromobenzoate (PubChem CID 788586) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-bromobenzoate
PubChem CID788586
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-bromobenzoate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrNO4/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
InChIKeyKECWZZBVSLEWKP-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.82
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 (1,3-dioxoisoindol-2-yl) 4-bromobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-bromobenzoate (CID 788586) is (1,3-dioxoisoindol-2-yl) 4-bromobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-bromobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-bromobenzoate is O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-bromobenzoate?
The InChIKey is KECWZZBVSLEWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/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-bromobenzoate?
(1,3-dioxoisoindol-2-yl) 4-bromobenzoate has a molecular weight of 346.14 g/mol, XLogP of 2.82, 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-bromobenzoate is sourced from PubChem (CID 788586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).