zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)

C26H18N4O6Zn — CID 139056549

IUPACzinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
SMILESO=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.O=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.[Zn+2]
InChIInChI=1S/2C13H10N2O3.Zn/c2*16-13-7-2-1-4-10(13)9-14-11-5-3-6-12(8-11)15(17)18;/h2*1-9,16H;/q;;+2/p-2/b2*14-9+;
InChIKeyKLTLCRHVYOURAO-ZNVPEIAMSA-L
MW547.84 g/mol
LogP4.84
Rot. Bonds6

About zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)

zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate) (PubChem CID 139056549) has the molecular formula C26H18N4O6Zn and a molecular weight of 547.84 g/mol. Its IUPAC name is zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate).

Molecular Properties

Compound Namezinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
PubChem CID139056549
Molecular FormulaC26H18N4O6Zn
Molecular Weight547.84 g/mol
Exact Mass546.05
IUPAC Namezinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
SMILESO=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.O=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.[Zn+2]
InChIInChI=1S/2C13H10N2O3.Zn/c2*16-13-7-2-1-4-10(13)9-14-11-5-3-6-12(8-11)15(17)18;/h2*1-9,16H;/q;;+2/p-2/b2*14-9+;
InChIKeyKLTLCRHVYOURAO-ZNVPEIAMSA-L
XLogP4.84
TPSA157.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
ethanol;2-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(oxygen(2-));uranium
CID 139170496
N-(3-nitrophenyl)-1-pyrrolidin-1-ylmethanimine
CID 523921
bis(3-nitrophenyl)diazene
CID 10858607
(Z)-3-(3-nitrophenyl)iminoprop-1-en-1-amine
CID 154687570
N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50854313
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
1-(3-methyl-1-benzofuran-2-yl)-N-(3-nitrophenyl)methanimine
CID 682925
4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione
CID 71392557
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)?
The IUPAC name of zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate) (CID 139056549) is zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate).
What is the SMILES notation for zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)?
The canonical SMILES for zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate) is O=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.O=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1.[Zn+2].
What is the InChIKey of zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)?
The InChIKey is KLTLCRHVYOURAO-ZNVPEIAMSA-L. The full InChI is InChI=1S/2C13H10N2O3.Zn/c2*16-13-7-2-1-4-10(13)9-14-11-5-3-6-12(8-11)15(17)18;/h2*1-9,16H;/q;;+2/p-2/b2*14-9+;.
What are the key properties of zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)?
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate) has a molecular weight of 547.84 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate) is sourced from PubChem (CID 139056549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).