2-butan-2-yl-6-iodo-1H-benzimidazole

C11H13IN2 — CID 176683377

IUPAC2-butan-2-yl-6-iodo-1H-benzimidazole
SMILESCCC(C)c1nc2ccc(I)cc2[nH]1
InChIInChI=1S/C11H13IN2/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)14-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyLGIDNQKXPNHFPJ-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.68
Rot. Bonds2

About 2-butan-2-yl-6-iodo-1H-benzimidazole

2-butan-2-yl-6-iodo-1H-benzimidazole (PubChem CID 176683377) has the molecular formula C11H13IN2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-butan-2-yl-6-iodo-1H-benzimidazole.

Molecular Properties

Compound Name2-butan-2-yl-6-iodo-1H-benzimidazole
PubChem CID176683377
Molecular FormulaC11H13IN2
Molecular Weight300.14 g/mol
Exact Mass300.01
IUPAC Name2-butan-2-yl-6-iodo-1H-benzimidazole
SMILESCCC(C)c1nc2ccc(I)cc2[nH]1
InChIInChI=1S/C11H13IN2/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)14-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyLGIDNQKXPNHFPJ-UHFFFAOYSA-N
XLogP3.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-iodo-1H-benzimidazole?
The IUPAC name of 2-butan-2-yl-6-iodo-1H-benzimidazole (CID 176683377) is 2-butan-2-yl-6-iodo-1H-benzimidazole.
What is the SMILES notation for 2-butan-2-yl-6-iodo-1H-benzimidazole?
The canonical SMILES for 2-butan-2-yl-6-iodo-1H-benzimidazole is CCC(C)c1nc2ccc(I)cc2[nH]1.
What is the InChIKey of 2-butan-2-yl-6-iodo-1H-benzimidazole?
The InChIKey is LGIDNQKXPNHFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)14-11/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-yl-6-iodo-1H-benzimidazole?
2-butan-2-yl-6-iodo-1H-benzimidazole has a molecular weight of 300.14 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-iodo-1H-benzimidazole is sourced from PubChem (CID 176683377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).