5,7-dibromo-1-prop-2-enylindole-2,3-dione

C11H7Br2NO2 — CID 4730336

IUPAC5,7-dibromo-1-prop-2-enylindole-2,3-dione
SMILESC=CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C11H7Br2NO2/c1-2-3-14-9-7(10(15)11(14)16)4-6(12)5-8(9)13/h2,4-5H,1,3H2
InChIKeyJPEVTTPEGBHBKU-UHFFFAOYSA-N
MW344.99 g/mol
LogP2.93
Rot. Bonds2

About 5,7-dibromo-1-prop-2-enylindole-2,3-dione

5,7-dibromo-1-prop-2-enylindole-2,3-dione (PubChem CID 4730336) has the molecular formula C11H7Br2NO2 and a molecular weight of 344.99 g/mol. Its IUPAC name is 5,7-dibromo-1-prop-2-enylindole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-prop-2-enylindole-2,3-dione
PubChem CID4730336
Molecular FormulaC11H7Br2NO2
Molecular Weight344.99 g/mol
Exact Mass342.88
IUPAC Name5,7-dibromo-1-prop-2-enylindole-2,3-dione
SMILESC=CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C11H7Br2NO2/c1-2-3-14-9-7(10(15)11(14)16)4-6(12)5-8(9)13/h2,4-5H,1,3H2
InChIKeyJPEVTTPEGBHBKU-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.99
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-prop-2-enylindole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-prop-2-enylindole-2,3-dione (CID 4730336) is 5,7-dibromo-1-prop-2-enylindole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-prop-2-enylindole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-prop-2-enylindole-2,3-dione is C=CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of 5,7-dibromo-1-prop-2-enylindole-2,3-dione?
The InChIKey is JPEVTTPEGBHBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2NO2/c1-2-3-14-9-7(10(15)11(14)16)4-6(12)5-8(9)13/h2,4-5H,1,3H2.
What are the key properties of 5,7-dibromo-1-prop-2-enylindole-2,3-dione?
5,7-dibromo-1-prop-2-enylindole-2,3-dione has a molecular weight of 344.99 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-prop-2-enylindole-2,3-dione is sourced from PubChem (CID 4730336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).