(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane

C13H15BrN+ — CID 98090818

IUPAC(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane
SMILESBr[C@@H]1[C@H]2C[C@@H]3[C@@H]1[N+]3(Cc1ccccc1)C2
InChIInChI=1S/C13H15BrN/c14-12-10-6-11-13(12)15(11,8-10)7-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/q+1/t10-,11+,12+,13-,15?/m0/s1
InChIKeyXHYJGHLAIHMIPV-VJDSNFAGSA-N
MW265.17 g/mol
LogP2.55
Rot. Bonds2

About (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane

(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane (PubChem CID 98090818) has the molecular formula C13H15BrN+ and a molecular weight of 265.17 g/mol. Its IUPAC name is (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane.

Molecular Properties

Compound Name(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane
PubChem CID98090818
Molecular FormulaC13H15BrN+
Molecular Weight265.17 g/mol
Exact Mass264.04
IUPAC Name(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane
SMILESBr[C@@H]1[C@H]2C[C@@H]3[C@@H]1[N+]3(Cc1ccccc1)C2
InChIInChI=1S/C13H15BrN/c14-12-10-6-11-13(12)15(11,8-10)7-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/q+1/t10-,11+,12+,13-,15?/m0/s1
InChIKeyXHYJGHLAIHMIPV-VJDSNFAGSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
CID 102468922
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
benzene;2-phenylethylbenzene
CID 18982764
2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
CID 16731574
2-(3-bromocyclopentyl)ethylbenzene
CID 64506703
(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934
1,1-dibenzylazepan-1-ium
CID 21458884
2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
CID 562925
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane?
The IUPAC name of (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane (CID 98090818) is (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane.
What is the SMILES notation for (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane?
The canonical SMILES for (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane is Br[C@@H]1[C@H]2C[C@@H]3[C@@H]1[N+]3(Cc1ccccc1)C2.
What is the InChIKey of (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane?
The InChIKey is XHYJGHLAIHMIPV-VJDSNFAGSA-N. The full InChI is InChI=1S/C13H15BrN/c14-12-10-6-11-13(12)15(11,8-10)7-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/q+1/t10-,11+,12+,13-,15?/m0/s1.
What are the key properties of (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane?
(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane has a molecular weight of 265.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane is sourced from PubChem (CID 98090818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).