copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate

C21H17CuN3O5 — CID 139056657

IUPACcopper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate
SMILESCc1c(C)c2cccnc2c2ncccc12.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C14H12N2.C7H6O2.Cu.NO3/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;8-5-6-3-1-2-4-7(6)9;;2-1(3)4/h3-8H,1-2H3;1-5,9H;;/q;;+2;-1/p-1
InChIKeyGZNZBUQVROQSDO-UHFFFAOYSA-M
MW454.93 g/mol
LogP3.73
Rot. Bonds1

About copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate

copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate (PubChem CID 139056657) has the molecular formula C21H17CuN3O5 and a molecular weight of 454.93 g/mol. Its IUPAC name is copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate.

Molecular Properties

Compound Namecopper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate
PubChem CID139056657
Molecular FormulaC21H17CuN3O5
Molecular Weight454.93 g/mol
Exact Mass454.05
IUPAC Namecopper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate
SMILESCc1c(C)c2cccnc2c2ncccc12.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C14H12N2.C7H6O2.Cu.NO3/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;8-5-6-3-1-2-4-7(6)9;;2-1(3)4/h3-8H,1-2H3;1-5,9H;;/q;;+2;-1/p-1
InChIKeyGZNZBUQVROQSDO-UHFFFAOYSA-M
XLogP3.73
TPSA132.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate?
The IUPAC name of copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate (CID 139056657) is copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate.
What is the SMILES notation for copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate?
The canonical SMILES for copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate is Cc1c(C)c2cccnc2c2ncccc12.O=Cc1ccccc1[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate?
The InChIKey is GZNZBUQVROQSDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2.C7H6O2.Cu.NO3/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;8-5-6-3-1-2-4-7(6)9;;2-1(3)4/h3-8H,1-2H3;1-5,9H;;/q;;+2;-1/p-1.
What are the key properties of copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate?
copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate has a molecular weight of 454.93 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;5,6-dimethyl-1,10-phenanthroline;2-formylphenolate;nitrate is sourced from PubChem (CID 139056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).