zinc bis(2H-benzotriazole-4-carboxylate)

C14H8N6O4Zn — CID 157421102

IUPACzinc bis(2H-benzotriazole-4-carboxylate)
SMILESO=C([O-])c1cccc2n[nH]nc12.O=C([O-])c1cccc2n[nH]nc12.[Zn+2]
InChIInChI=1S/2C7H5N3O2.Zn/c2*11-7(12)4-2-1-3-5-6(4)9-10-8-5;/h2*1-3H,(H,11,12)(H,8,9,10);/q;;+2/p-2
InChIKeyBPKKVHLRVYQYMH-UHFFFAOYSA-L
MW389.65 g/mol
LogP-1.36
Rot. Bonds2

About zinc bis(2H-benzotriazole-4-carboxylate)

zinc bis(2H-benzotriazole-4-carboxylate) (PubChem CID 157421102) has the molecular formula C14H8N6O4Zn and a molecular weight of 389.65 g/mol. Its IUPAC name is zinc bis(2H-benzotriazole-4-carboxylate).

Molecular Properties

Compound Namezinc bis(2H-benzotriazole-4-carboxylate)
PubChem CID157421102
Molecular FormulaC14H8N6O4Zn
Molecular Weight389.65 g/mol
Exact Mass387.99
IUPAC Namezinc bis(2H-benzotriazole-4-carboxylate)
SMILESO=C([O-])c1cccc2n[nH]nc12.O=C([O-])c1cccc2n[nH]nc12.[Zn+2]
InChIInChI=1S/2C7H5N3O2.Zn/c2*11-7(12)4-2-1-3-5-6(4)9-10-8-5;/h2*1-3H,(H,11,12)(H,8,9,10);/q;;+2/p-2
InChIKeyBPKKVHLRVYQYMH-UHFFFAOYSA-L
XLogP-1.36
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.65
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(2H-benzotriazole-4-carboxylate)?
The IUPAC name of zinc bis(2H-benzotriazole-4-carboxylate) (CID 157421102) is zinc bis(2H-benzotriazole-4-carboxylate).
What is the SMILES notation for zinc bis(2H-benzotriazole-4-carboxylate)?
The canonical SMILES for zinc bis(2H-benzotriazole-4-carboxylate) is O=C([O-])c1cccc2n[nH]nc12.O=C([O-])c1cccc2n[nH]nc12.[Zn+2].
What is the InChIKey of zinc bis(2H-benzotriazole-4-carboxylate)?
The InChIKey is BPKKVHLRVYQYMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5N3O2.Zn/c2*11-7(12)4-2-1-3-5-6(4)9-10-8-5;/h2*1-3H,(H,11,12)(H,8,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(2H-benzotriazole-4-carboxylate)?
zinc bis(2H-benzotriazole-4-carboxylate) has a molecular weight of 389.65 g/mol, XLogP of -1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2H-benzotriazole-4-carboxylate) is sourced from PubChem (CID 157421102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).