copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate

C21H17CuN3O6 — CID 139075481

IUPACcopper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccc(O)cc1.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C14H12N2.C7H6O3.Cu.NO3/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;8-6-3-1-5(2-4-6)7(9)10;;2-1(3)4/h3-8H,1-2H3;1-4,8H,(H,9,10);;/q;;+2;-1/p-1
InChIKeyNITMFAWBWYNRLE-UHFFFAOYSA-M
MW470.93 g/mol
LogP2.91
Rot. Bonds1

About copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate

copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate (PubChem CID 139075481) has the molecular formula C21H17CuN3O6 and a molecular weight of 470.93 g/mol. Its IUPAC name is copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate.

Molecular Properties

Compound Namecopper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate
PubChem CID139075481
Molecular FormulaC21H17CuN3O6
Molecular Weight470.93 g/mol
Exact Mass470.04
IUPAC Namecopper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccc(O)cc1.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C14H12N2.C7H6O3.Cu.NO3/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;8-6-3-1-5(2-4-6)7(9)10;;2-1(3)4/h3-8H,1-2H3;1-4,8H,(H,9,10);;/q;;+2;-1/p-1
InChIKeyNITMFAWBWYNRLE-UHFFFAOYSA-M
XLogP2.91
TPSA152.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate?
The IUPAC name of copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate (CID 139075481) is copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate.
What is the SMILES notation for copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate?
The canonical SMILES for copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate is Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccc(O)cc1.O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate?
The InChIKey is NITMFAWBWYNRLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2.C7H6O3.Cu.NO3/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;8-6-3-1-5(2-4-6)7(9)10;;2-1(3)4/h3-8H,1-2H3;1-4,8H,(H,9,10);;/q;;+2;-1/p-1.
What are the key properties of copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate?
copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate has a molecular weight of 470.93 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,9-dimethyl-1,10-phenanthroline;4-hydroxybenzoate;nitrate is sourced from PubChem (CID 139075481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).