1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine

C₄₄H₃₇N₅O₅S — CID 158542721

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine (PubChem CID 158542721) has the molecular formula C₄₄H₃₇N₅O₅S and a molecular weight of 747.88 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine
• PubChem CID: 158542721
• Molecular Formula: C₄₄H₃₇N₅O₅S
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.25
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine
• SMILES: c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C8H8O2.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H5N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9)
• InChIKey: HOSNOHNIKSMLPO-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 120.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine (CID 158542721) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine is c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?

The InChIKey is HOSNOHNIKSMLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H5N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9).

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine has a molecular weight of 747.88 g/mol, XLogP of 10.73, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 158542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158542721 — identifiers, structure, computed properties (public domain)

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