(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one

C8H10BrNO — CID 90367057

IUPAC(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one
SMILESCN1C(=O)[C@H]2C=CC(Br)[C@@H]1C2
InChIInChI=1S/C8H10BrNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h2-3,5-7H,4H2,1H3/t5-,6?,7-/m0/s1
InChIKeyHHKKEVFOVVYCPH-LOJRBXKRSA-N
MW216.08 g/mol
LogP1.17
Rot. Bonds

About (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one

(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 90367057) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one
PubChem CID90367057
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one
SMILESCN1C(=O)[C@H]2C=CC(Br)[C@@H]1C2
InChIInChI=1S/C8H10BrNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h2-3,5-7H,4H2,1H3/t5-,6?,7-/m0/s1
InChIKeyHHKKEVFOVVYCPH-LOJRBXKRSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one 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,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one (CID 90367057) is (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one is CN1C(=O)[C@H]2C=CC(Br)[C@@H]1C2.
What is the InChIKey of (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is HHKKEVFOVVYCPH-LOJRBXKRSA-N. The full InChI is InChI=1S/C8H10BrNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h2-3,5-7H,4H2,1H3/t5-,6?,7-/m0/s1.
What are the key properties of (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one?
(1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 216.08 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-bromo-6-methyl-6-azabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 90367057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).