zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate

C15H14N4O4SZn — CID 139068101

IUPACzinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
SMILESCO.O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccn2)c1.[N-]=C=S.[Zn+2]
InChIInChI=1S/C13H11N3O3.CNS.CH4O.Zn/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;2-1-3;1-2;/h1-8,17H,9H2;;2H,1H3;/q;-1;;+2/p-1/b14-8+;;;
InChIKeyZKNGTGVTODUEKH-ORHNGELRSA-M
MW411.76 g/mol
LogP1.95
Rot. Bonds4

About zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate

zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate (PubChem CID 139068101) has the molecular formula C15H14N4O4SZn and a molecular weight of 411.76 g/mol. Its IUPAC name is zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate.

Molecular Properties

Compound Namezinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
PubChem CID139068101
Molecular FormulaC15H14N4O4SZn
Molecular Weight411.76 g/mol
Exact Mass410.00
IUPAC Namezinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
SMILESCO.O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccn2)c1.[N-]=C=S.[Zn+2]
InChIInChI=1S/C13H11N3O3.CNS.CH4O.Zn/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;2-1-3;1-2;/h1-8,17H,9H2;;2H,1H3;/q;-1;;+2/p-1/b14-8+;;;
InChIKeyZKNGTGVTODUEKH-ORHNGELRSA-M
XLogP1.95
TPSA133.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Nitro-2-pyridin-2-ylphenol
CID 135604752
(e)-4-Nitro-2-(((pyridin-2-ylmethyl)imino)methyl)phenol
CID 3418089
2-({Bis[(pyridin-2-yl)methyl]amino}methyl)-4-nitrophenol
CID 15299648
2-[[(6-Methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 91258301
Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato)copper(II)
CID 139067922
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane-kappa^3^N,O,O']nickel(II) pyridine solvate
CID 139070493
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane-kappa^3^N,O,O']zinc(II) pyridine solvate
CID 139070494
Molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
CID 139162851
Aqua[2-(pyridin-2-ylmethyliminomethyl)phenolato-kappa^3^N,N',O]copper(II) nitrate monohydrate
CID 168308740
Aqua[2-(pyridin-2-ylmethyliminomethyl)phenolato]zinc(II) nitrate monohydrate
CID 168308755
Aqua[2-(2-pyridylmethyliminomethyl)phenolato]nickel(II) nitrate monohydrate
CID 168309751
copper;oxidanium;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;perchlorate
CID 168349145

Frequently Asked Questions

What is the IUPAC name of zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The IUPAC name of zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate (CID 139068101) is zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate.
What is the SMILES notation for zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The canonical SMILES for zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate is CO.O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccn2)c1.[N-]=C=S.[Zn+2].
What is the InChIKey of zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The InChIKey is ZKNGTGVTODUEKH-ORHNGELRSA-M. The full InChI is InChI=1S/C13H11N3O3.CNS.CH4O.Zn/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;2-1-3;1-2;/h1-8,17H,9H2;;2H,1H3;/q;-1;;+2/p-1/b14-8+;;;.
What are the key properties of zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate has a molecular weight of 411.76 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methanol;4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate is sourced from PubChem (CID 139068101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).