[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone

C14H20Br3NO2 — CID 2778024

IUPAC[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone
SMILESCC1(C)C2(C(=O)N3CCOCC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C14H20Br3NO2/c1-12(2)13(10(16)17)3-4-14(12,9(13)15)11(19)18-5-7-20-8-6-18/h9-10H,3-8H2,1-2H3
InChIKeyMGCRERZVHHMPKR-UHFFFAOYSA-N
MW474.03 g/mol
LogP3.53
Rot. Bonds2

About [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone (PubChem CID 2778024) has the molecular formula C14H20Br3NO2 and a molecular weight of 474.03 g/mol. Its IUPAC name is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone
PubChem CID2778024
Molecular FormulaC14H20Br3NO2
Molecular Weight474.03 g/mol
Exact Mass470.90
IUPAC Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone
SMILESCC1(C)C2(C(=O)N3CCOCC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C14H20Br3NO2/c1-12(2)13(10(16)17)3-4-14(12,9(13)15)11(19)18-5-7-20-8-6-18/h9-10H,3-8H2,1-2H3
InChIKeyMGCRERZVHHMPKR-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone 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 [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone (CID 2778024) is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone is CC1(C)C2(C(=O)N3CCOCC3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone?
The InChIKey is MGCRERZVHHMPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br3NO2/c1-12(2)13(10(16)17)3-4-14(12,9(13)15)11(19)18-5-7-20-8-6-18/h9-10H,3-8H2,1-2H3.
What are the key properties of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone?
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone has a molecular weight of 474.03 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2778024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).