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

C19H12Cl2CuN2O4 — CID 139071255

IUPACcopper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H4Cl2O3.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
InChIKeyHFBLLZRZXXADIT-UHFFFAOYSA-L
MW466.77 g/mol
LogP2.39
Rot. Bonds1

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

copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate (PubChem CID 139071255) has the molecular formula C19H12Cl2CuN2O4 and a molecular weight of 466.77 g/mol. Its IUPAC name is copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate.

Molecular Properties

Compound Namecopper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate
PubChem CID139071255
Molecular FormulaC19H12Cl2CuN2O4
Molecular Weight466.77 g/mol
Exact Mass464.95
IUPAC Namecopper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate
SMILESO.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H4Cl2O3.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
InChIKeyHFBLLZRZXXADIT-UHFFFAOYSA-L
XLogP2.39
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 52.39
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

bis(mu-3,5-dichloro-2-oxidobenzoato)-kappa^3^O^1^,O^2^:O^2^; kappa^3^O^2^:O^1^,O^2^-bis[(3,5-dichloro-2-hydroxybenzoic acid-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139061303
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) methanol solvate
CID 139074296
Bis(5-chlorosalicylato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')cadmium(II)
CID 139074941
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) dimethylformamide solvate
CID 139076467
Bis(mu-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
CID 139078591
Aquabis(p-chlorobenzoato)(1,10-phenanthroline)copper(II)
CID 168309015
Diaquabis(4-chlorobenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 168309178
Aquabis(5-chlorosalicylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')zinc(II)
CID 168309297
Aquabis(4-chloro-2-hydroxybenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')zinc(II)
CID 168310054
Copper;4-chloro-2-formylphenolate;1,10-phenanthroline;nitrate
CID 168346503
Cu(II) (3,5-diisopropylsalicylato)(phenanthroline)
CID 355387
Copper;2-oxidobenzoate;1,10-phenanthroline
CID 355777

Frequently Asked Questions

What is the IUPAC name of copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The IUPAC name of copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate (CID 139071255) is copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate.
What is the SMILES notation for copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The canonical SMILES for copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate is O.O=C([O-])c1cc(Cl)cc(Cl)c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate?
The InChIKey is HFBLLZRZXXADIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C7H4Cl2O3.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-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate?
copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate has a molecular weight of 466.77 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3,5-dichloro-2-oxidobenzoate;1,10-phenanthroline;hydrate is sourced from PubChem (CID 139071255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).