3aH-benzimidazole;zinc

C7H6N2Zn — CID 67763598

IUPAC3aH-benzimidazole;zinc
SMILESC1=CC2=NC=NC2C=C1.[Zn]
InChIInChI=1S/C7H6N2.Zn/c1-2-4-7-6(3-1)8-5-9-7;/h1-6H;
InChIKeyUYPHKLWQNLQURE-UHFFFAOYSA-N
MW183.53 g/mol
LogP0.96
Rot. Bonds

About 3aH-benzimidazole;zinc

3aH-benzimidazole;zinc (PubChem CID 67763598) has the molecular formula C7H6N2Zn and a molecular weight of 183.53 g/mol. Its IUPAC name is 3aH-benzimidazole;zinc.

Molecular Properties

Compound Name3aH-benzimidazole;zinc
PubChem CID67763598
Molecular FormulaC7H6N2Zn
Molecular Weight183.53 g/mol
Exact Mass181.98
IUPAC Name3aH-benzimidazole;zinc
SMILESC1=CC2=NC=NC2C=C1.[Zn]
InChIInChI=1S/C7H6N2.Zn/c1-2-4-7-6(3-1)8-5-9-7;/h1-6H;
InChIKeyUYPHKLWQNLQURE-UHFFFAOYSA-N
XLogP0.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.53
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3aH-benzimidazole;zinc?
The IUPAC name of 3aH-benzimidazole;zinc (CID 67763598) is 3aH-benzimidazole;zinc.
What is the SMILES notation for 3aH-benzimidazole;zinc?
The canonical SMILES for 3aH-benzimidazole;zinc is C1=CC2=NC=NC2C=C1.[Zn].
What is the InChIKey of 3aH-benzimidazole;zinc?
The InChIKey is UYPHKLWQNLQURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.Zn/c1-2-4-7-6(3-1)8-5-9-7;/h1-6H;.
What are the key properties of 3aH-benzimidazole;zinc?
3aH-benzimidazole;zinc has a molecular weight of 183.53 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-benzimidazole;zinc is sourced from PubChem (CID 67763598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).