6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione

C10H4Br3NO2 — CID 142652534

IUPAC6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione
SMILESO=C1C(Br)=C(Br)C(=O)c2ncc(CBr)cc21
InChIInChI=1S/C10H4Br3NO2/c11-2-4-1-5-8(14-3-4)10(16)7(13)6(12)9(5)15/h1,3H,2H2
InChIKeyKEDIXFDTZLZKPH-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.36
Rot. Bonds1

About 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione

6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione (PubChem CID 142652534) has the molecular formula C10H4Br3NO2 and a molecular weight of 409.86 g/mol. Its IUPAC name is 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione
PubChem CID142652534
Molecular FormulaC10H4Br3NO2
Molecular Weight409.86 g/mol
Exact Mass406.78
IUPAC Name6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione
SMILESO=C1C(Br)=C(Br)C(=O)c2ncc(CBr)cc21
InChIInChI=1S/C10H4Br3NO2/c11-2-4-1-5-8(14-3-4)10(16)7(13)6(12)9(5)15/h1,3H,2H2
InChIKeyKEDIXFDTZLZKPH-UHFFFAOYSA-N
XLogP3.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione?
The IUPAC name of 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione (CID 142652534) is 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione.
What is the SMILES notation for 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione?
The canonical SMILES for 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione is O=C1C(Br)=C(Br)C(=O)c2ncc(CBr)cc21.
What is the InChIKey of 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione?
The InChIKey is KEDIXFDTZLZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br3NO2/c11-2-4-1-5-8(14-3-4)10(16)7(13)6(12)9(5)15/h1,3H,2H2.
What are the key properties of 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione?
6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione has a molecular weight of 409.86 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-3-(bromomethyl)quinoline-5,8-dione is sourced from PubChem (CID 142652534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).