copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate

C26H24CuN6O12 — CID 139076252

IUPACcopper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2]
InChIInChI=1S/2C7H5NO4.2C6H6N2O.Cu.2H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyUVEAZFNYZAHDLG-UHFFFAOYSA-L
MW676.05 g/mol
LogP-1.37
Rot. Bonds6

About copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate

copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate (PubChem CID 139076252) has the molecular formula C26H24CuN6O12 and a molecular weight of 676.05 g/mol. Its IUPAC name is copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate.

Molecular Properties

Compound Namecopper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate
PubChem CID139076252
Molecular FormulaC26H24CuN6O12
Molecular Weight676.05 g/mol
Exact Mass675.07
IUPAC Namecopper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2]
InChIInChI=1S/2C7H5NO4.2C6H6N2O.Cu.2H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyUVEAZFNYZAHDLG-UHFFFAOYSA-L
XLogP-1.37
TPSA341.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate?
The IUPAC name of copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate (CID 139076252) is copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate.
What is the SMILES notation for copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate?
The canonical SMILES for copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O.O.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].
What is the InChIKey of copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate?
The InChIKey is UVEAZFNYZAHDLG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C6H6N2O.Cu.2H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*7-6(9)5-2-1-3-8-4-5;;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate?
copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate has a molecular weight of 676.05 g/mol, XLogP of -1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-nitrobenzoate);bis(pyridine-3-carboxamide);dihydrate is sourced from PubChem (CID 139076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).