1H-1,3,2-benzodiazarsole

C6H5AsN2 — CID 177450035

IUPAC1H-1,3,2-benzodiazarsole
SMILESc1ccc2c(c1)N=[As]N2
InChIInChI=1S/C6H5AsN2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H,(H,8,9)
InChIKeyZRJJXGXNAKUKIU-UHFFFAOYSA-N
MW180.04 g/mol
LogP1.55
Rot. Bonds

About 1H-1,3,2-benzodiazarsole

1H-1,3,2-benzodiazarsole (PubChem CID 177450035) has the molecular formula C6H5AsN2 and a molecular weight of 180.04 g/mol. Its IUPAC name is 1H-1,3,2-benzodiazarsole.

Molecular Properties

Compound Name1H-1,3,2-benzodiazarsole
PubChem CID177450035
Molecular FormulaC6H5AsN2
Molecular Weight180.04 g/mol
Exact Mass179.97
IUPAC Name1H-1,3,2-benzodiazarsole
SMILESc1ccc2c(c1)N=[As]N2
InChIInChI=1S/C6H5AsN2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H,(H,8,9)
InChIKeyZRJJXGXNAKUKIU-UHFFFAOYSA-N
XLogP1.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 1H-1,3,2-benzodiazarsole?
The IUPAC name of 1H-1,3,2-benzodiazarsole (CID 177450035) is 1H-1,3,2-benzodiazarsole.
What is the SMILES notation for 1H-1,3,2-benzodiazarsole?
The canonical SMILES for 1H-1,3,2-benzodiazarsole is c1ccc2c(c1)N=[As]N2.
What is the InChIKey of 1H-1,3,2-benzodiazarsole?
The InChIKey is ZRJJXGXNAKUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5AsN2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H,(H,8,9).
What are the key properties of 1H-1,3,2-benzodiazarsole?
1H-1,3,2-benzodiazarsole has a molecular weight of 180.04 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,3,2-benzodiazarsole is sourced from PubChem (CID 177450035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).