5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride

C7H14BrClN2 — CID 170905456

IUPAC5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride
SMILESBrC1CCC2NCNC2C1.Cl
InChIInChI=1S/C7H13BrN2.ClH/c8-5-1-2-6-7(3-5)10-4-9-6;/h5-7,9-10H,1-4H2;1H
InChIKeyYRGNPIMLQLKIIE-UHFFFAOYSA-N
MW241.56 g/mol
LogP1.24
Rot. Bonds

About 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride

5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride (PubChem CID 170905456) has the molecular formula C7H14BrClN2 and a molecular weight of 241.56 g/mol. Its IUPAC name is 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride
PubChem CID170905456
Molecular FormulaC7H14BrClN2
Molecular Weight241.56 g/mol
Exact Mass240.00
IUPAC Name5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride
SMILESBrC1CCC2NCNC2C1.Cl
InChIInChI=1S/C7H13BrN2.ClH/c8-5-1-2-6-7(3-5)10-4-9-6;/h5-7,9-10H,1-4H2;1H
InChIKeyYRGNPIMLQLKIIE-UHFFFAOYSA-N
XLogP1.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.56
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride?
The IUPAC name of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride (CID 170905456) is 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride?
The canonical SMILES for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride is BrC1CCC2NCNC2C1.Cl.
What is the InChIKey of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride?
The InChIKey is YRGNPIMLQLKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2.ClH/c8-5-1-2-6-7(3-5)10-4-9-6;/h5-7,9-10H,1-4H2;1H.
What are the key properties of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride?
5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride has a molecular weight of 241.56 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 170905456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).