cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline

C20H16N2O2 — CID 22717418

IUPACcyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C14H12N2.C6H4O2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-5-1-2-6(8)4-3-5/h3-8H,1-2H3;1-4H
InChIKeyNPNRPUPGJKKVAZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.65
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline

cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline (PubChem CID 22717418) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
PubChem CID22717418
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Namecyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C14H12N2.C6H4O2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-5-1-2-6(8)4-3-5/h3-8H,1-2H3;1-4H
InChIKeyNPNRPUPGJKKVAZ-UHFFFAOYSA-N
XLogP3.65
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline (CID 22717418) is cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline is Cc1ccc2ccc3ccc(C)nc3c2n1.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline?
The InChIKey is NPNRPUPGJKKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C6H4O2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-5-1-2-6(8)4-3-5/h3-8H,1-2H3;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline?
cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline has a molecular weight of 316.36 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 22717418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).