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

C22H23CuN3O5 — CID 139133928

IUPACcopper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])CCNCc1ccccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H13NO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9-4-2-1-3-8(9)7-11-6-5-10(13)14;;;/h1-8H;1-4,11-12H,5-7H2,(H,13,14);;2*1H2/q;;+2;;/p-2
InChIKeyJAYQCFDTCMHGSB-UHFFFAOYSA-L
MW472.99 g/mol
LogP0.12
Rot. Bonds5

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

copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate (PubChem CID 139133928) has the molecular formula C22H23CuN3O5 and a molecular weight of 472.99 g/mol. Its IUPAC name is copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate.

Molecular Properties

Compound Namecopper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
PubChem CID139133928
Molecular FormulaC22H23CuN3O5
Molecular Weight472.99 g/mol
Exact Mass472.09
IUPAC Namecopper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
SMILESO.O.O=C([O-])CCNCc1ccccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H13NO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9-4-2-1-3-8(9)7-11-6-5-10(13)14;;;/h1-8H;1-4,11-12H,5-7H2,(H,13,14);;2*1H2/q;;+2;;/p-2
InChIKeyJAYQCFDTCMHGSB-UHFFFAOYSA-L
XLogP0.12
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 50.12
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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Related Compounds

Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
1,10-phenanthrolinium bis(pyrocatecholato-O,O')borate
CID 139056316
Benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
CID 139066065
{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
(2,2'-Bipyridine-kappa^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-kappa^3^O,N,O']copper(II) dihydrate
CID 139072899
Bis[2-(4-hydroxyphenyl)acetato-kappaO]bis(1,10-phenanthroline-kappa^2^N,N')cadmium pentahydrate
CID 139080489
Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174
3-Fluoro-2-(1,10-phenanthrolin-2-yl)phenolate;palladium(2+);acetate
CID 139097439
ZINC;2-[9-(2-oxidophenyl)-1,10-phenanthrolin-2-yl]phenolate;pyridine
CID 139167672
(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 139177609
copper;(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
CID 139177738
(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)
CID 139177804

Frequently Asked Questions

What is the IUPAC name of copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The IUPAC name of copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate (CID 139133928) is copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate.
What is the SMILES notation for copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The canonical SMILES for copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate is O.O.O=C([O-])CCNCc1ccccc1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
The InChIKey is JAYQCFDTCMHGSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C10H13NO3.Cu.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9-4-2-1-3-8(9)7-11-6-5-10(13)14;;;/h1-8H;1-4,11-12H,5-7H2,(H,13,14);;2*1H2/q;;+2;;/p-2.
What are the key properties of copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate?
copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate has a molecular weight of 472.99 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate is sourced from PubChem (CID 139133928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).