4,7-phenanthroline-5,6-dione

C12H6N2O2 — CID 6764

IUPAC4,7-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2ncccc2-c2cccnc21
InChIInChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H
InChIKeyVLPADTBFADIFKG-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.52
Rot. Bonds

About 4,7-phenanthroline-5,6-dione

4,7-phenanthroline-5,6-dione (PubChem CID 6764) has the molecular formula C12H6N2O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4,7-phenanthroline-5,6-dione.

Molecular Properties

Compound Name4,7-phenanthroline-5,6-dione
PubChem CID6764
Molecular FormulaC12H6N2O2
Molecular Weight210.19 g/mol
Exact Mass210.04
IUPAC Name4,7-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2ncccc2-c2cccnc21
InChIInChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H
InChIKeyVLPADTBFADIFKG-UHFFFAOYSA-N
XLogP1.52
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.52
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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Related Compounds

6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 15480973
3-azatricyclo[6.4.0.02,7]dodeca-1(12),2(7),3,5,8,10-hexaene;biphenylene
CID 175097557
phenanthro[9,10-g]quinoline-9,14-dione
CID 71437214
cyclopenta[b]pyridine-5,7-dione
CID 20617921
2-methyl-[1,3]oxazolo[4,5-f]quinoline-4,5-dione
CID 118219007
8-iminoquinoline-5,6-dione
CID 90904484
6-cyclopropylidene-1,10-phenanthrolin-5-one
CID 70853557
3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
CID 11000045
2-phenyl-3-[2-[2-(2-phenyl-3-pyridinyl)phenyl]phenyl]pyridine
CID 58947757
CID 70154137
CID 70154137
3-(bromomethyl)pyrido[3,2-g]quinoline-5,10-dione
CID 11141199
4,9-dioxofuro[3,2-g]quinoline-2-carbaldehyde
CID 142308030

Frequently Asked Questions

What is the IUPAC name of 4,7-phenanthroline-5,6-dione?
The IUPAC name of 4,7-phenanthroline-5,6-dione (CID 6764) is 4,7-phenanthroline-5,6-dione.
What is the SMILES notation for 4,7-phenanthroline-5,6-dione?
The canonical SMILES for 4,7-phenanthroline-5,6-dione is O=C1C(=O)c2ncccc2-c2cccnc21.
What is the InChIKey of 4,7-phenanthroline-5,6-dione?
The InChIKey is VLPADTBFADIFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H.
What are the key properties of 4,7-phenanthroline-5,6-dione?
4,7-phenanthroline-5,6-dione has a molecular weight of 210.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-phenanthroline-5,6-dione is sourced from PubChem (CID 6764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).