copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate

C19H12Br2CuN2O4 — CID 139071775

IUPACcopper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(Br)cc(Br)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H4Br2O3.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-3-1-4(7(11)12)6(10)5(9)2-3;;/h1-8H;1-2,10H,(H,11,12);;1H2/q;;+2;/p-2
InChIKeyAIFDTNVQXVRILK-UHFFFAOYSA-L
MW555.67 g/mol
LogP2.60
Rot. Bonds1

About copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate

copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate (PubChem CID 139071775) has the molecular formula C19H12Br2CuN2O4 and a molecular weight of 555.67 g/mol. Its IUPAC name is copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate.

Molecular Properties

Compound Namecopper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate
PubChem CID139071775
Molecular FormulaC19H12Br2CuN2O4
Molecular Weight555.67 g/mol
Exact Mass552.85
IUPAC Namecopper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(Br)cc(Br)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H4Br2O3.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-3-1-4(7(11)12)6(10)5(9)2-3;;/h1-8H;1-2,10H,(H,11,12);;1H2/q;;+2;/p-2
InChIKeyAIFDTNVQXVRILK-UHFFFAOYSA-L
XLogP2.60
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-Bromo-2-formylphenolato)perchlorato(1,10-phenanthroline)copper(II)
CID 139059900
{3-[(E)-(5-Bromo-2-oxidophenyl)methyleneamino]propanoato-k^3^O,N,O'}(1,10-phenanthroline-k^2^N,N')copper(II) dihydrate
CID 139071161
{2-[(3,5-Dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoato-k^3^N,O,O'} (1,10-phenanthroline-k^2^N,N')zinc(II) dihydrate
CID 139071277
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) methanol solvate
CID 139074296
{2-[(5-Bromo-2-oxidobenzylidene)amino-kappa^2^N,O]-3-methylpentanoato-kappaO}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139074675
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) dimethylformamide solvate
CID 139076467
[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-kappa^3^O,N,O'](1,10-phenanthroline-kappa^2^N,N')manganese(II) dihydrate
CID 168309108
Bis(3-bromobenzoate);bis(oxygen(2-));1,10-phenanthroline;uranium
CID 168344550
Bis(4-bromobenzoate);bis(oxygen(2-));1,10-phenanthroline;uranium
CID 168344551
Cu(II) (3,5-diisopropylsalicylato)(phenanthroline)
CID 355387
Copper;2-oxidobenzoate;1,10-phenanthroline
CID 355777
2-Hydroxybenzoic acid;1,10-phenanthroline
CID 175428113

Frequently Asked Questions

What is the IUPAC name of copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The IUPAC name of copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate (CID 139071775) is copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate.
What is the SMILES notation for copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The canonical SMILES for copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate is O.O=C([O-])c1cc(Br)cc(Br)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The InChIKey is AIFDTNVQXVRILK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C7H4Br2O3.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-3-1-4(7(11)12)6(10)5(9)2-3;;/h1-8H;1-2,10H,(H,11,12);;1H2/q;;+2;/p-2.
What are the key properties of copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate?
copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate has a molecular weight of 555.67 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3,5-dibromo-2-oxidobenzoate;1,10-phenanthroline;hydrate is sourced from PubChem (CID 139071775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).