3-bromo-1,10-phenanthroline-5,6-dione

C12H5BrN2O2 — CID 59748669

IUPAC3-bromo-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(Br)cnc2-c2ncccc21
InChIInChI=1S/C12H5BrN2O2/c13-6-4-8-10(15-5-6)9-7(2-1-3-14-9)11(16)12(8)17/h1-5H
InChIKeyKPAHMQYYLIBCCS-UHFFFAOYSA-N
MW289.09 g/mol
LogP2.29
Rot. Bonds

About 3-bromo-1,10-phenanthroline-5,6-dione

3-bromo-1,10-phenanthroline-5,6-dione (PubChem CID 59748669) has the molecular formula C12H5BrN2O2 and a molecular weight of 289.09 g/mol. Its IUPAC name is 3-bromo-1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name3-bromo-1,10-phenanthroline-5,6-dione
PubChem CID59748669
Molecular FormulaC12H5BrN2O2
Molecular Weight289.09 g/mol
Exact Mass287.95
IUPAC Name3-bromo-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(Br)cnc2-c2ncccc21
InChIInChI=1S/C12H5BrN2O2/c13-6-4-8-10(15-5-6)9-7(2-1-3-14-9)11(16)12(8)17/h1-5H
InChIKeyKPAHMQYYLIBCCS-UHFFFAOYSA-N
XLogP2.29
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 52.29
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-bromo-1,10-phenanthroline-5,6-dione?
The IUPAC name of 3-bromo-1,10-phenanthroline-5,6-dione (CID 59748669) is 3-bromo-1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 3-bromo-1,10-phenanthroline-5,6-dione?
The canonical SMILES for 3-bromo-1,10-phenanthroline-5,6-dione is O=C1C(=O)c2cc(Br)cnc2-c2ncccc21.
What is the InChIKey of 3-bromo-1,10-phenanthroline-5,6-dione?
The InChIKey is KPAHMQYYLIBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN2O2/c13-6-4-8-10(15-5-6)9-7(2-1-3-14-9)11(16)12(8)17/h1-5H.
What are the key properties of 3-bromo-1,10-phenanthroline-5,6-dione?
3-bromo-1,10-phenanthroline-5,6-dione has a molecular weight of 289.09 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 59748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).