5-bromo-4-prop-2-enylisoindole-1,3-dione

C11H8BrNO2 — CID 67359946

IUPAC5-bromo-4-prop-2-enylisoindole-1,3-dione
SMILESC=CCc1c(Br)ccc2c1C(=O)NC2=O
InChIInChI=1S/C11H8BrNO2/c1-2-3-6-8(12)5-4-7-9(6)11(15)13-10(7)14/h2,4-5H,1,3H2,(H,13,14,15)
InChIKeyDWIGPPDGXWKLEO-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.06
Rot. Bonds2

About 5-bromo-4-prop-2-enylisoindole-1,3-dione

5-bromo-4-prop-2-enylisoindole-1,3-dione (PubChem CID 67359946) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 5-bromo-4-prop-2-enylisoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-4-prop-2-enylisoindole-1,3-dione
PubChem CID67359946
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name5-bromo-4-prop-2-enylisoindole-1,3-dione
SMILESC=CCc1c(Br)ccc2c1C(=O)NC2=O
InChIInChI=1S/C11H8BrNO2/c1-2-3-6-8(12)5-4-7-9(6)11(15)13-10(7)14/h2,4-5H,1,3H2,(H,13,14,15)
InChIKeyDWIGPPDGXWKLEO-UHFFFAOYSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-prop-2-enylisoindole-1,3-dione?
The IUPAC name of 5-bromo-4-prop-2-enylisoindole-1,3-dione (CID 67359946) is 5-bromo-4-prop-2-enylisoindole-1,3-dione.
What is the SMILES notation for 5-bromo-4-prop-2-enylisoindole-1,3-dione?
The canonical SMILES for 5-bromo-4-prop-2-enylisoindole-1,3-dione is C=CCc1c(Br)ccc2c1C(=O)NC2=O.
What is the InChIKey of 5-bromo-4-prop-2-enylisoindole-1,3-dione?
The InChIKey is DWIGPPDGXWKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-2-3-6-8(12)5-4-7-9(6)11(15)13-10(7)14/h2,4-5H,1,3H2,(H,13,14,15).
What are the key properties of 5-bromo-4-prop-2-enylisoindole-1,3-dione?
5-bromo-4-prop-2-enylisoindole-1,3-dione has a molecular weight of 266.09 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-prop-2-enylisoindole-1,3-dione is sourced from PubChem (CID 67359946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).