1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide

C7H7BrN2 — CID 88697461

IUPAC1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide
SMILES[Br-].[C+]1=C2NC=NC2CC=C1
InChIInChI=1S/C7H7N2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-2,5-6H,3H2,(H,8,9);1H/q+1;/p-1
InChIKeyJHTHGULGWZZZDS-UHFFFAOYSA-M
MW199.05 g/mol
LogP-2.36
Rot. Bonds

About 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide

1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide (PubChem CID 88697461) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide.

Molecular Properties

Compound Name1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide
PubChem CID88697461
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide
SMILES[Br-].[C+]1=C2NC=NC2CC=C1
InChIInChI=1S/C7H7N2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-2,5-6H,3H2,(H,8,9);1H/q+1;/p-1
InChIKeyJHTHGULGWZZZDS-UHFFFAOYSA-M
XLogP-2.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide?
The IUPAC name of 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide (CID 88697461) is 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide.
What is the SMILES notation for 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide?
The canonical SMILES for 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide is [Br-].[C+]1=C2NC=NC2CC=C1.
What is the InChIKey of 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide?
The InChIKey is JHTHGULGWZZZDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-2,5-6H,3H2,(H,8,9);1H/q+1;/p-1.
What are the key properties of 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide?
1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide has a molecular weight of 199.05 g/mol, XLogP of -2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,4,7-tetrahydrobenzimidazol-7-ylium bromide is sourced from PubChem (CID 88697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).