3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide

C11H14BrN3 — CID 67901217

IUPAC3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide
SMILES[Br-].c1ccc2c(c1)[nH]c[n+]2N1CCCC1
InChIInChI=1S/C11H13N3.BrH/c1-2-6-11-10(5-1)12-9-14(11)13-7-3-4-8-13;/h1-2,5-6,9H,3-4,7-8H2;1H
InChIKeyWOIFLVRJYRPAKT-UHFFFAOYSA-N
MW268.16 g/mol
LogP-1.81
Rot. Bonds1

About 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide

3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide (PubChem CID 67901217) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide
PubChem CID67901217
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide
SMILES[Br-].c1ccc2c(c1)[nH]c[n+]2N1CCCC1
InChIInChI=1S/C11H13N3.BrH/c1-2-6-11-10(5-1)12-9-14(11)13-7-3-4-8-13;/h1-2,5-6,9H,3-4,7-8H2;1H
InChIKeyWOIFLVRJYRPAKT-UHFFFAOYSA-N
XLogP-1.81
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide?
The IUPAC name of 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide (CID 67901217) is 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide.
What is the SMILES notation for 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide?
The canonical SMILES for 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide is [Br-].c1ccc2c(c1)[nH]c[n+]2N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide?
The InChIKey is WOIFLVRJYRPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.BrH/c1-2-6-11-10(5-1)12-9-14(11)13-7-3-4-8-13;/h1-2,5-6,9H,3-4,7-8H2;1H.
What are the key properties of 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide?
3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide has a molecular weight of 268.16 g/mol, XLogP of -1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide is sourced from PubChem (CID 67901217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).