copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate

C22H22BrCuN3O5 — CID 139071161

IUPACcopper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])CCNCc1cc(Br)ccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H12BrNO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15;;;/h1-8H;1-2,5,12-13H,3-4,6H2,(H,14,15);;2*1H2/q;;+2;;/p-2
InChIKeyOYISKVWROIOFQZ-UHFFFAOYSA-L
MW551.88 g/mol
LogP0.88
Rot. Bonds5

About copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate

copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate (PubChem CID 139071161) has the molecular formula C22H22BrCuN3O5 and a molecular weight of 551.88 g/mol. Its IUPAC name is copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate.

Molecular Properties

Compound Namecopper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
PubChem CID139071161
Molecular FormulaC22H22BrCuN3O5
Molecular Weight551.88 g/mol
Exact Mass550.00
IUPAC Namecopper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])CCNCc1cc(Br)ccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H12BrNO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15;;;/h1-8H;1-2,5,12-13H,3-4,6H2,(H,14,15);;2*1H2/q;;+2;;/p-2
InChIKeyOYISKVWROIOFQZ-UHFFFAOYSA-L
XLogP0.88
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.88
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The IUPAC name of copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate (CID 139071161) is copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate.
What is the SMILES notation for copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The canonical SMILES for copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate is O.O.O=C([O-])CCNCc1cc(Br)ccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The InChIKey is OYISKVWROIOFQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C10H12BrNO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15;;;/h1-8H;1-2,5,12-13H,3-4,6H2,(H,14,15);;2*1H2/q;;+2;;/p-2.
What are the key properties of copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate has a molecular weight of 551.88 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[(5-bromo-2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate is sourced from PubChem (CID 139071161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).