copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate

C21H18CuN2O6 — CID 139074296

IUPACcopper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate
SMILESCO.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O4.CH4O.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-2;;/h1-8H;1-4,10H,(H,11,12);2H,1H3;;1H2/q;;;+2;/p-2
InChIKeyNVMFSGFSJLPTNC-UHFFFAOYSA-L
MW457.93 g/mol
LogP0.50
Rot. Bonds2

About copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate

copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate (PubChem CID 139074296) has the molecular formula C21H18CuN2O6 and a molecular weight of 457.93 g/mol. Its IUPAC name is copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate.

Molecular Properties

Compound Namecopper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate
PubChem CID139074296
Molecular FormulaC21H18CuN2O6
Molecular Weight457.93 g/mol
Exact Mass457.05
IUPAC Namecopper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate
SMILESCO.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O4.CH4O.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-2;;/h1-8H;1-4,10H,(H,11,12);2H,1H3;;1H2/q;;;+2;/p-2
InChIKeyNVMFSGFSJLPTNC-UHFFFAOYSA-L
XLogP0.50
TPSA157.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;europium;1,10-phenanthroline
CID 20606756
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 20606762
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium
CID 20606788
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606815
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxyanthracen-2-yl)ethanone
CID 20798406
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
(5,6-Dimethyl-1,10-phenanthroline-N,N')(nitrato-O)(salicylaldehydato-O,O) copper(II)
CID 139056657
Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II) nitrate monohydrate
CID 139056658
(4-Bromo-2-formylphenolato)perchlorato(1,10-phenanthroline)copper(II)
CID 139059900
Bis(3-methylbenzoato-kappa^2^O,O')(phenanthroline-kappa^2^N,N')copper(II)
CID 139067105
Bis(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421

Frequently Asked Questions

What is the IUPAC name of copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate?
The IUPAC name of copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate (CID 139074296) is copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate.
What is the SMILES notation for copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate?
The canonical SMILES for copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate is CO.O.O=Cc1cccc(C(=O)[O-])c1[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate?
The InChIKey is NVMFSGFSJLPTNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C8H6O4.CH4O.Cu.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-5-2-1-3-6(7(5)10)8(11)12;1-2;;/h1-8H;1-4,10H,(H,11,12);2H,1H3;;1H2/q;;;+2;/p-2.
What are the key properties of copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate?
copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate has a molecular weight of 457.93 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-formyl-2-oxidobenzoate;methanol;1,10-phenanthroline;hydrate is sourced from PubChem (CID 139074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).