7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium

C10H8BrN2+ — CID 91138896

IUPAC7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium
SMILESBrC1=[C+]CC2N=C3C=CCN3C2=C1
InChIInChI=1S/C10H8BrN2/c11-7-3-4-8-9(6-7)13-5-1-2-10(13)12-8/h1-2,6,8H,4-5H2/q+1
InChIKeyDCEOUKDJIPLXLS-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.01
Rot. Bonds

About 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium

7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium (PubChem CID 91138896) has the molecular formula C10H8BrN2+ and a molecular weight of 236.09 g/mol. Its IUPAC name is 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium.

Molecular Properties

Compound Name7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium
PubChem CID91138896
Molecular FormulaC10H8BrN2+
Molecular Weight236.09 g/mol
Exact Mass234.99
IUPAC Name7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium
SMILESBrC1=[C+]CC2N=C3C=CCN3C2=C1
InChIInChI=1S/C10H8BrN2/c11-7-3-4-8-9(6-7)13-5-1-2-10(13)12-8/h1-2,6,8H,4-5H2/q+1
InChIKeyDCEOUKDJIPLXLS-UHFFFAOYSA-N
XLogP2.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium?
The IUPAC name of 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium (CID 91138896) is 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium.
What is the SMILES notation for 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium?
The canonical SMILES for 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium is BrC1=[C+]CC2N=C3C=CCN3C2=C1.
What is the InChIKey of 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium?
The InChIKey is DCEOUKDJIPLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN2/c11-7-3-4-8-9(6-7)13-5-1-2-10(13)12-8/h1-2,6,8H,4-5H2/q+1.
What are the key properties of 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium?
7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium has a molecular weight of 236.09 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,4a,5,6-tetrahydropyrrolo[1,2-a]benzimidazol-6-ylium is sourced from PubChem (CID 91138896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).