3,4a-dihydro-1,10-phenanthroline-4,5-dione

C12H8N2O2 — CID 138734786

IUPAC3,4a-dihydro-1,10-phenanthroline-4,5-dione
SMILESO=C1C=c2cccnc2=C2N=CCC(=O)C12
InChIInChI=1S/C12H8N2O2/c15-8-3-5-14-12-10(8)9(16)6-7-2-1-4-13-11(7)12/h1-2,4-6,10H,3H2
InChIKeyBOOUUORBRHPROM-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.79
Rot. Bonds

About 3,4a-dihydro-1,10-phenanthroline-4,5-dione

3,4a-dihydro-1,10-phenanthroline-4,5-dione (PubChem CID 138734786) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3,4a-dihydro-1,10-phenanthroline-4,5-dione.

Molecular Properties

Compound Name3,4a-dihydro-1,10-phenanthroline-4,5-dione
PubChem CID138734786
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name3,4a-dihydro-1,10-phenanthroline-4,5-dione
SMILESO=C1C=c2cccnc2=C2N=CCC(=O)C12
InChIInChI=1S/C12H8N2O2/c15-8-3-5-14-12-10(8)9(16)6-7-2-1-4-13-11(7)12/h1-2,4-6,10H,3H2
InChIKeyBOOUUORBRHPROM-UHFFFAOYSA-N
XLogP-0.79
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Quinoline-4,5-dione
CID 22372813
Benzo[g]quinoline-5,6-dione
CID 129866068
4,4a-dihydro-3H-quinolin-5-one
CID 68843701
4a,7-Dihydropyrido[4,3-g]isoquinoline-5,6-dione
CID 140404479
3,7-Dimethyl-4a,7-dihydropyrido[3,2-g]quinoline-5,6-dione
CID 140404481

Frequently Asked Questions

What is the IUPAC name of 3,4a-dihydro-1,10-phenanthroline-4,5-dione?
The IUPAC name of 3,4a-dihydro-1,10-phenanthroline-4,5-dione (CID 138734786) is 3,4a-dihydro-1,10-phenanthroline-4,5-dione.
What is the SMILES notation for 3,4a-dihydro-1,10-phenanthroline-4,5-dione?
The canonical SMILES for 3,4a-dihydro-1,10-phenanthroline-4,5-dione is O=C1C=c2cccnc2=C2N=CCC(=O)C12.
What is the InChIKey of 3,4a-dihydro-1,10-phenanthroline-4,5-dione?
The InChIKey is BOOUUORBRHPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-8-3-5-14-12-10(8)9(16)6-7-2-1-4-13-11(7)12/h1-2,4-6,10H,3H2.
What are the key properties of 3,4a-dihydro-1,10-phenanthroline-4,5-dione?
3,4a-dihydro-1,10-phenanthroline-4,5-dione has a molecular weight of 212.21 g/mol, XLogP of -0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dihydro-1,10-phenanthroline-4,5-dione is sourced from PubChem (CID 138734786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).