[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone

C15H23Br3N2O — CID 3812455

IUPAC[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1
InChIInChI=1S/C15H23Br3N2O/c1-13(2)14(11(17)18)4-5-15(13,10(14)16)12(21)20-8-6-19(3)7-9-20/h10-11H,4-9H2,1-3H3
InChIKeyGRVPVNGAKKAGRU-UHFFFAOYSA-N
MW487.07 g/mol
LogP3.45
Rot. Bonds2

About [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 3812455) has the molecular formula C15H23Br3N2O and a molecular weight of 487.07 g/mol. Its IUPAC name is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID3812455
Molecular FormulaC15H23Br3N2O
Molecular Weight487.07 g/mol
Exact Mass483.94
IUPAC Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1
InChIInChI=1S/C15H23Br3N2O/c1-13(2)14(11(17)18)4-5-15(13,10(14)16)12(21)20-8-6-19(3)7-9-20/h10-11H,4-9H2,1-3H3
InChIKeyGRVPVNGAKKAGRU-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone (CID 3812455) is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1.
What is the InChIKey of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GRVPVNGAKKAGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br3N2O/c1-13(2)14(11(17)18)4-5-15(13,10(14)16)12(21)20-8-6-19(3)7-9-20/h10-11H,4-9H2,1-3H3.
What are the key properties of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone?
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 487.07 g/mol, XLogP of 3.45, 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 3812455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).