zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)

C20H16Br4N2O2Zn — CID 139072224

IUPACzinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)
SMILES[O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[Zn+2]
InChIInChI=1S/2C10H9Br2NO.Zn/c2*11-7-3-6(5-13-8-1-2-8)10(14)9(12)4-7;/h2*3-5,8,14H,1-2H2;/q;;+2/p-2/b2*13-5+;
InChIKeyZPSLHEHKTPWUMV-ZPYWNHNTSA-L
MW701.37 g/mol
LogP5.73
Rot. Bonds4

About zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)

zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate) (PubChem CID 139072224) has the molecular formula C20H16Br4N2O2Zn and a molecular weight of 701.37 g/mol. Its IUPAC name is zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate).

Molecular Properties

Compound Namezinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)
PubChem CID139072224
Molecular FormulaC20H16Br4N2O2Zn
Molecular Weight701.37 g/mol
Exact Mass695.72
IUPAC Namezinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)
SMILES[O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[Zn+2]
InChIInChI=1S/2C10H9Br2NO.Zn/c2*11-7-3-6(5-13-8-1-2-8)10(14)9(12)4-7;/h2*3-5,8,14H,1-2H2;/q;;+2/p-2/b2*13-5+;
InChIKeyZPSLHEHKTPWUMV-ZPYWNHNTSA-L
XLogP5.73
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(1-ethylpiperidin-4-yl)iminomethyl]phenol
CID 135598114
4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528
2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol
CID 135847639
zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)
CID 139077215
4-bromo-2-[[(2R)-2-[(5-bromo-3-tert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenolate;platinum(2+)
CID 139196538
copper bis(2,4,6-tribromophenolate)
CID 20521832
2,4-dibromo-6-[(2H-tetrazol-5-ylhydrazinylidene)methyl]phenolate
CID 7101775
copper;2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate
CID 24893930
2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;iron(2+)
CID 24893463
2,4-dibromo-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;2,4-dibromo-6-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;iron(3+);chloride
CID 24893012
bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate
CID 139073481
N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide
CID 174983508

Frequently Asked Questions

What is the IUPAC name of zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)?
The IUPAC name of zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate) (CID 139072224) is zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate).
What is the SMILES notation for zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)?
The canonical SMILES for zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate) is [O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[O-]c1c(Br)cc(Br)cc1/C=N/C1CC1.[Zn+2].
What is the InChIKey of zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)?
The InChIKey is ZPSLHEHKTPWUMV-ZPYWNHNTSA-L. The full InChI is InChI=1S/2C10H9Br2NO.Zn/c2*11-7-3-6(5-13-8-1-2-8)10(14)9(12)4-7;/h2*3-5,8,14H,1-2H2;/q;;+2/p-2/b2*13-5+;.
What are the key properties of zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)?
zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate) has a molecular weight of 701.37 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate) is sourced from PubChem (CID 139072224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).