1,10-phenanthroline-5,6-dione

C24H12N4O4 — CID 139162752

IUPAC1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/2C12H6N2O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h2*1-6H
InChIKeyKTJRFHNIRQYICU-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.05
Rot. Bonds

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

1,10-phenanthroline-5,6-dione (PubChem CID 139162752) has the molecular formula C24H12N4O4 and a molecular weight of 420.38 g/mol. Its IUPAC name is 1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name1,10-phenanthroline-5,6-dione
PubChem CID139162752
Molecular FormulaC24H12N4O4
Molecular Weight420.38 g/mol
Exact Mass420.09
IUPAC Name1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/2C12H6N2O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h2*1-6H
InChIKeyKTJRFHNIRQYICU-UHFFFAOYSA-N
XLogP3.05
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,10-Phenanthroline-5,6-dione
CID 72810
Ascididemin
CID 189219
5H-Quino[6,8-ij][2,7]naphthridin-5-one
CID 388734
4-(4-Benzylpiperazine-1-carbonyl)-2-(pyridin-4-yl)quinoline
CID 4261993
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(2-pyridinyl)-
CID 4595742
6-(Dimethylamino)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9862138
6-Methyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9926216
6-[Bis(2-chloroethyl)amino]-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9954039
7,7-dimethyl-2-pyridin-2-ylethynyl-7,8-dihydro-6H-quinolin-5-one
CID 16065291
1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-ethanone
CID 10639706
8-Propan-2-ylpyrido[3,4-b]phenazine-5,12-dione
CID 44422247
11-Methylpyrido(2,3-b)acridine-5,12-dione
CID 378075

Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthroline-5,6-dione?
The IUPAC name of 1,10-phenanthroline-5,6-dione (CID 139162752) is 1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 1,10-phenanthroline-5,6-dione?
The canonical SMILES for 1,10-phenanthroline-5,6-dione is O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.
What is the InChIKey of 1,10-phenanthroline-5,6-dione?
The InChIKey is KTJRFHNIRQYICU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N2O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h2*1-6H.
What are the key properties of 1,10-phenanthroline-5,6-dione?
1,10-phenanthroline-5,6-dione has a molecular weight of 420.38 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 139162752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).