3,8-dibromo-1,10-phenanthroline-5,6-dione

C12H4Br2N2O2 — CID 22338882

IUPAC3,8-dibromo-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(Br)cnc2-c2ncc(Br)cc21
InChIInChI=1S/C12H4Br2N2O2/c13-5-1-7-9(15-3-5)10-8(12(18)11(7)17)2-6(14)4-16-10/h1-4H
InChIKeyIFZAYEPOLKDKNV-UHFFFAOYSA-N
MW367.98 g/mol
LogP3.05
Rot. Bonds

About 3,8-dibromo-1,10-phenanthroline-5,6-dione

3,8-dibromo-1,10-phenanthroline-5,6-dione (PubChem CID 22338882) has the molecular formula C12H4Br2N2O2 and a molecular weight of 367.98 g/mol. Its IUPAC name is 3,8-dibromo-1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name3,8-dibromo-1,10-phenanthroline-5,6-dione
PubChem CID22338882
Molecular FormulaC12H4Br2N2O2
Molecular Weight367.98 g/mol
Exact Mass365.86
IUPAC Name3,8-dibromo-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(Br)cnc2-c2ncc(Br)cc21
InChIInChI=1S/C12H4Br2N2O2/c13-5-1-7-9(15-3-5)10-8(12(18)11(7)17)2-6(14)4-16-10/h1-4H
InChIKeyIFZAYEPOLKDKNV-UHFFFAOYSA-N
XLogP3.05
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.98
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-1,10-phenanthroline-5,6-dione?
The IUPAC name of 3,8-dibromo-1,10-phenanthroline-5,6-dione (CID 22338882) is 3,8-dibromo-1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 3,8-dibromo-1,10-phenanthroline-5,6-dione?
The canonical SMILES for 3,8-dibromo-1,10-phenanthroline-5,6-dione is O=C1C(=O)c2cc(Br)cnc2-c2ncc(Br)cc21.
What is the InChIKey of 3,8-dibromo-1,10-phenanthroline-5,6-dione?
The InChIKey is IFZAYEPOLKDKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2N2O2/c13-5-1-7-9(15-3-5)10-8(12(18)11(7)17)2-6(14)4-16-10/h1-4H.
What are the key properties of 3,8-dibromo-1,10-phenanthroline-5,6-dione?
3,8-dibromo-1,10-phenanthroline-5,6-dione has a molecular weight of 367.98 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 22338882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).