4-bromo-6-isocyano-1H-benzimidazole

C8H4BrN3 — CID 164775143

IUPAC4-bromo-6-isocyano-1H-benzimidazole
SMILES[C-]#[N+]c1cc(Br)c2nc[nH]c2c1
InChIInChI=1S/C8H4BrN3/c1-10-5-2-6(9)8-7(3-5)11-4-12-8/h2-4H,(H,11,12)
InChIKeyKFFGRMWIFAMYLA-UHFFFAOYSA-N
MW222.05 g/mol
LogP2.88
Rot. Bonds

About 4-bromo-6-isocyano-1H-benzimidazole

4-bromo-6-isocyano-1H-benzimidazole (PubChem CID 164775143) has the molecular formula C8H4BrN3 and a molecular weight of 222.05 g/mol. Its IUPAC name is 4-bromo-6-isocyano-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-6-isocyano-1H-benzimidazole
PubChem CID164775143
Molecular FormulaC8H4BrN3
Molecular Weight222.05 g/mol
Exact Mass220.96
IUPAC Name4-bromo-6-isocyano-1H-benzimidazole
SMILES[C-]#[N+]c1cc(Br)c2nc[nH]c2c1
InChIInChI=1S/C8H4BrN3/c1-10-5-2-6(9)8-7(3-5)11-4-12-8/h2-4H,(H,11,12)
InChIKeyKFFGRMWIFAMYLA-UHFFFAOYSA-N
XLogP2.88
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-isocyano-1H-benzimidazole?
The IUPAC name of 4-bromo-6-isocyano-1H-benzimidazole (CID 164775143) is 4-bromo-6-isocyano-1H-benzimidazole.
What is the SMILES notation for 4-bromo-6-isocyano-1H-benzimidazole?
The canonical SMILES for 4-bromo-6-isocyano-1H-benzimidazole is [C-]#[N+]c1cc(Br)c2nc[nH]c2c1.
What is the InChIKey of 4-bromo-6-isocyano-1H-benzimidazole?
The InChIKey is KFFGRMWIFAMYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3/c1-10-5-2-6(9)8-7(3-5)11-4-12-8/h2-4H,(H,11,12).
What are the key properties of 4-bromo-6-isocyano-1H-benzimidazole?
4-bromo-6-isocyano-1H-benzimidazole has a molecular weight of 222.05 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-isocyano-1H-benzimidazole is sourced from PubChem (CID 164775143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).