copper;bis(2-nitrobenzoate);bis(pyridine);hydrate

C24H20CuN4O9 — CID 139069436

IUPACcopper;bis(2-nitrobenzoate);bis(pyridine);hydrate
SMILESO.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H5NO4.2C5H5N.Cu.H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h2*1-4H,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2
InChIKeyOWYAAFILSKHJSW-UHFFFAOYSA-L
MW571.99 g/mol
LogP1.25
Rot. Bonds4

About copper;bis(2-nitrobenzoate);bis(pyridine);hydrate

copper;bis(2-nitrobenzoate);bis(pyridine);hydrate (PubChem CID 139069436) has the molecular formula C24H20CuN4O9 and a molecular weight of 571.99 g/mol. Its IUPAC name is copper;bis(2-nitrobenzoate);bis(pyridine);hydrate.

Molecular Properties

Compound Namecopper;bis(2-nitrobenzoate);bis(pyridine);hydrate
PubChem CID139069436
Molecular FormulaC24H20CuN4O9
Molecular Weight571.99 g/mol
Exact Mass571.05
IUPAC Namecopper;bis(2-nitrobenzoate);bis(pyridine);hydrate
SMILESO.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C7H5NO4.2C5H5N.Cu.H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h2*1-4H,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2
InChIKeyOWYAAFILSKHJSW-UHFFFAOYSA-L
XLogP1.25
TPSA223.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.99
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;bis(2-nitrobenzoate);bis(pyridine);hydrate?
The IUPAC name of copper;bis(2-nitrobenzoate);bis(pyridine);hydrate (CID 139069436) is copper;bis(2-nitrobenzoate);bis(pyridine);hydrate.
What is the SMILES notation for copper;bis(2-nitrobenzoate);bis(pyridine);hydrate?
The canonical SMILES for copper;bis(2-nitrobenzoate);bis(pyridine);hydrate is O.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(2-nitrobenzoate);bis(pyridine);hydrate?
The InChIKey is OWYAAFILSKHJSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C5H5N.Cu.H2O/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h2*1-4H,(H,9,10);2*1-5H;;1H2/q;;;;+2;/p-2.
What are the key properties of copper;bis(2-nitrobenzoate);bis(pyridine);hydrate?
copper;bis(2-nitrobenzoate);bis(pyridine);hydrate has a molecular weight of 571.99 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-nitrobenzoate);bis(pyridine);hydrate is sourced from PubChem (CID 139069436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).