3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione

C20H14N2O2 — CID 118026366

IUPAC3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione
SMILESCc1ccc(-c2cnc3c(c2)C(=O)C(=O)c2cc(C)cnc2-3)cc1
InChIInChI=1S/C20H14N2O2/c1-11-3-5-13(6-4-11)14-8-16-18(22-10-14)17-15(19(23)20(16)24)7-12(2)9-21-17/h3-10H,1-2H3
InChIKeyMNQULLOQHAASLH-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.81
Rot. Bonds1

About 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione

3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione (PubChem CID 118026366) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione
PubChem CID118026366
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione
SMILESCc1ccc(-c2cnc3c(c2)C(=O)C(=O)c2cc(C)cnc2-3)cc1
InChIInChI=1S/C20H14N2O2/c1-11-3-5-13(6-4-11)14-8-16-18(22-10-14)17-15(19(23)20(16)24)7-12(2)9-21-17/h3-10H,1-2H3
InChIKeyMNQULLOQHAASLH-UHFFFAOYSA-N
XLogP3.81
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.81
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-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione?
The IUPAC name of 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione (CID 118026366) is 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione is Cc1ccc(-c2cnc3c(c2)C(=O)C(=O)c2cc(C)cnc2-3)cc1.
What is the InChIKey of 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione?
The InChIKey is MNQULLOQHAASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-11-3-5-13(6-4-11)14-8-16-18(22-10-14)17-15(19(23)20(16)24)7-12(2)9-21-17/h3-10H,1-2H3.
What are the key properties of 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione?
3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione has a molecular weight of 314.34 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 118026366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).