(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane

C6H10BrN — CID 98071510

IUPAC(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane
SMILESBr[C@H]1[C@H]2CC[C@H]1NC2
InChIInChI=1S/C6H10BrN/c7-6-4-1-2-5(6)8-3-4/h4-6,8H,1-3H2/t4-,5+,6-/m0/s1
InChIKeyRNAJUDJSHSNSBR-JKUQZMGJSA-N
MW176.06 g/mol
LogP1.13
Rot. Bonds

About (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane

(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane (PubChem CID 98071510) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane
PubChem CID98071510
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane
SMILESBr[C@H]1[C@H]2CC[C@H]1NC2
InChIInChI=1S/C6H10BrN/c7-6-4-1-2-5(6)8-3-4/h4-6,8H,1-3H2/t4-,5+,6-/m0/s1
InChIKeyRNAJUDJSHSNSBR-JKUQZMGJSA-N
XLogP1.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane (CID 98071510) is (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane is Br[C@H]1[C@H]2CC[C@H]1NC2.
What is the InChIKey of (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane?
The InChIKey is RNAJUDJSHSNSBR-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H10BrN/c7-6-4-1-2-5(6)8-3-4/h4-6,8H,1-3H2/t4-,5+,6-/m0/s1.
What are the key properties of (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane?
(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane has a molecular weight of 176.06 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98071510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).