zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate

C16H18N6O9Zn — CID 139071089

IUPACzinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
SMILESO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1nc2ccccc2[nH]1.OCc1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/2C8H8N2O.2NO3.H2O.Zn/c2*11-5-8-9-6-3-1-2-4-7(6)10-8;2*2-1(3)4;;/h2*1-4,11H,5H2,(H,9,10);;;1H2;/q;;2*-1;;+2
InChIKeyJQVYMFGCXFVTFC-UHFFFAOYSA-N
MW503.74 g/mol
LogP0.81
Rot. Bonds2

About zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate

zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate (PubChem CID 139071089) has the molecular formula C16H18N6O9Zn and a molecular weight of 503.74 g/mol. Its IUPAC name is zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate.

Molecular Properties

Compound Namezinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
PubChem CID139071089
Molecular FormulaC16H18N6O9Zn
Molecular Weight503.74 g/mol
Exact Mass502.04
IUPAC Namezinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
SMILESO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1nc2ccccc2[nH]1.OCc1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/2C8H8N2O.2NO3.H2O.Zn/c2*11-5-8-9-6-3-1-2-4-7(6)10-8;2*2-1(3)4;;/h2*1-4,11H,5H2,(H,9,10);;;1H2;/q;;2*-1;;+2
InChIKeyJQVYMFGCXFVTFC-UHFFFAOYSA-N
XLogP0.81
TPSA261.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
CID 130467582
CID 58296357
CID 58296357
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
CID 87640795
CID 87640795
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296

Frequently Asked Questions

What is the IUPAC name of zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate?
The IUPAC name of zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate (CID 139071089) is zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate.
What is the SMILES notation for zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate?
The canonical SMILES for zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate is O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1nc2ccccc2[nH]1.OCc1nc2ccccc2[nH]1.[Zn+2].
What is the InChIKey of zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate?
The InChIKey is JQVYMFGCXFVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N2O.2NO3.H2O.Zn/c2*11-5-8-9-6-3-1-2-4-7(6)10-8;2*2-1(3)4;;/h2*1-4,11H,5H2,(H,9,10);;;1H2;/q;;2*-1;;+2.
What are the key properties of zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate?
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate has a molecular weight of 503.74 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate is sourced from PubChem (CID 139071089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).