copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)

C14H12CuN2O8 — CID 135497099

IUPACcopper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)
SMILES[Cu+2].[O-]c1c(/C=N/O)ccc(O)c1O.[O-]c1c(/C=N/O)ccc(O)c1O
InChIInChI=1S/2C7H7NO4.Cu/c2*9-5-2-1-4(3-8-12)6(10)7(5)11;/h2*1-3,9-12H;/q;;+2/p-2/b2*8-3+;
InChIKeyOPBOSMOYQWMRBD-IFGWCFFNSA-L
MW399.80 g/mol
LogP-0.04
Rot. Bonds2

About copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)

copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate) (PubChem CID 135497099) has the molecular formula C14H12CuN2O8 and a molecular weight of 399.80 g/mol. Its IUPAC name is copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate).

Molecular Properties

Compound Namecopper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)
PubChem CID135497099
Molecular FormulaC14H12CuN2O8
Molecular Weight399.80 g/mol
Exact Mass398.99
IUPAC Namecopper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)
SMILES[Cu+2].[O-]c1c(/C=N/O)ccc(O)c1O.[O-]c1c(/C=N/O)ccc(O)c1O
InChIInChI=1S/2C7H7NO4.Cu/c2*9-5-2-1-4(3-8-12)6(10)7(5)11;/h2*1-3,9-12H;/q;;+2/p-2/b2*8-3+;
InChIKeyOPBOSMOYQWMRBD-IFGWCFFNSA-L
XLogP-0.04
TPSA192.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydroxybenzaldehyde oxime
CID 135408746
(4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421639
(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one
CID 135452530
(4E)-4-[(2-benzhydrylidenehydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135521596
(1E,1’E)-O,O’-(Ethane-1,2-diyl)bis[2,4,5-trihydroxybenzaldehyde oxime] (5)
CID 136661637
(E)-2,4,5-Trihydroxybenzaldehyde O-methyl oxime (8)
CID 136661638
1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
CID 135542486
5-[3-hydroxy-4-[(E)-hydroxyiminomethyl]phenyl]benzene-1,3-diol
CID 136032533
4-[(E)-[(E)-(2,4-dihydroxyphenyl)methylenehydrazono]methyl]benzene-1,3-diol
CID 135472529
(E)-2,4,5-Trihydroxybenzaldehyde oxime (7)
CID 136068748
(E)-2,4,5-Trihydroxybenzaldehyde O-benzyl oxime (9)
CID 136661639
(E)-2,4-Dihydroxybenzaldehyde O-methyl oxime (16)
CID 135580599

Frequently Asked Questions

What is the IUPAC name of copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)?
The IUPAC name of copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate) (CID 135497099) is copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate).
What is the SMILES notation for copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)?
The canonical SMILES for copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate) is [Cu+2].[O-]c1c(/C=N/O)ccc(O)c1O.[O-]c1c(/C=N/O)ccc(O)c1O.
What is the InChIKey of copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)?
The InChIKey is OPBOSMOYQWMRBD-IFGWCFFNSA-L. The full InChI is InChI=1S/2C7H7NO4.Cu/c2*9-5-2-1-4(3-8-12)6(10)7(5)11;/h2*1-3,9-12H;/q;;+2/p-2/b2*8-3+;.
What are the key properties of copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate)?
copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate) has a molecular weight of 399.80 g/mol, XLogP of -0.04, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2,3-dihydroxy-6-[(E)-hydroxyiminomethyl]phenolate) is sourced from PubChem (CID 135497099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).