4a,9-dihydro-3,8-phenanthroline-2,5-dione

C12H8N2O2 — CID 23137795

IUPAC4a,9-dihydro-3,8-phenanthroline-2,5-dione
SMILESO=C1C=C2C3=CCN=CC3=CC(=O)C2C=N1
InChIInChI=1S/C12H8N2O2/c15-11-3-7-5-13-2-1-8(7)9-4-12(16)14-6-10(9)11/h1,3-6,10H,2H2
InChIKeyWXIZPEURGPFLHA-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.66
Rot. Bonds

About 4a,9-dihydro-3,8-phenanthroline-2,5-dione

4a,9-dihydro-3,8-phenanthroline-2,5-dione (PubChem CID 23137795) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4a,9-dihydro-3,8-phenanthroline-2,5-dione.

Molecular Properties

Compound Name4a,9-dihydro-3,8-phenanthroline-2,5-dione
PubChem CID23137795
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name4a,9-dihydro-3,8-phenanthroline-2,5-dione
SMILESO=C1C=C2C3=CCN=CC3=CC(=O)C2C=N1
InChIInChI=1S/C12H8N2O2/c15-11-3-7-5-13-2-1-8(7)9-4-12(16)14-6-10(9)11/h1,3-6,10H,2H2
InChIKeyWXIZPEURGPFLHA-UHFFFAOYSA-N
XLogP0.66
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a,9-dihydro-3,8-phenanthroline-2,5-dione?
The IUPAC name of 4a,9-dihydro-3,8-phenanthroline-2,5-dione (CID 23137795) is 4a,9-dihydro-3,8-phenanthroline-2,5-dione.
What is the SMILES notation for 4a,9-dihydro-3,8-phenanthroline-2,5-dione?
The canonical SMILES for 4a,9-dihydro-3,8-phenanthroline-2,5-dione is O=C1C=C2C3=CCN=CC3=CC(=O)C2C=N1.
What is the InChIKey of 4a,9-dihydro-3,8-phenanthroline-2,5-dione?
The InChIKey is WXIZPEURGPFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-11-3-7-5-13-2-1-8(7)9-4-12(16)14-6-10(9)11/h1,3-6,10H,2H2.
What are the key properties of 4a,9-dihydro-3,8-phenanthroline-2,5-dione?
4a,9-dihydro-3,8-phenanthroline-2,5-dione has a molecular weight of 212.21 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9-dihydro-3,8-phenanthroline-2,5-dione is sourced from PubChem (CID 23137795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).