2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione

C9Br2Cl4O2 — CID 57005880

IUPAC2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1(Br)Br
InChIInChI=1S/C9Br2Cl4O2/c10-9(11)7(16)1-2(8(9)17)4(13)6(15)5(14)3(1)12
InChIKeyNJNAYWICHFXDLY-UHFFFAOYSA-N
MW441.72 g/mol
LogP5.17
Rot. Bonds

About 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione

2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione (PubChem CID 57005880) has the molecular formula C9Br2Cl4O2 and a molecular weight of 441.72 g/mol. Its IUPAC name is 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione.

Molecular Properties

Compound Name2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione
PubChem CID57005880
Molecular FormulaC9Br2Cl4O2
Molecular Weight441.72 g/mol
Exact Mass437.70
IUPAC Name2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1(Br)Br
InChIInChI=1S/C9Br2Cl4O2/c10-9(11)7(16)1-2(8(9)17)4(13)6(15)5(14)3(1)12
InChIKeyNJNAYWICHFXDLY-UHFFFAOYSA-N
XLogP5.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.72
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione?
The IUPAC name of 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione (CID 57005880) is 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione.
What is the SMILES notation for 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione?
The canonical SMILES for 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1(Br)Br.
What is the InChIKey of 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione?
The InChIKey is NJNAYWICHFXDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Br2Cl4O2/c10-9(11)7(16)1-2(8(9)17)4(13)6(15)5(14)3(1)12.
What are the key properties of 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione?
2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione has a molecular weight of 441.72 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-4,5,6,7-tetrachloroindene-1,3-dione is sourced from PubChem (CID 57005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).