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

C15H25BrN2O — CID 4728180

IUPAC(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1
InChIInChI=1S/C15H25BrN2O/c1-13(2)14(3)5-6-15(13,11(14)16)12(19)18-9-7-17(4)8-10-18/h11H,5-10H2,1-4H3
InChIKeyQIXMMXMMSNHGNI-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.35
Rot. Bonds1

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

(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 4728180) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID4728180
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1
InChIInChI=1S/C15H25BrN2O/c1-13(2)14(3)5-6-15(13,11(14)16)12(19)18-9-7-17(4)8-10-18/h11H,5-10H2,1-4H3
InChIKeyQIXMMXMMSNHGNI-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.35
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-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone (CID 4728180) is (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C23CCC(C)(C2Br)C3(C)C)CC1.
What is the InChIKey of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QIXMMXMMSNHGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-13(2)14(3)5-6-15(13,11(14)16)12(19)18-9-7-17(4)8-10-18/h11H,5-10H2,1-4H3.
What are the key properties of (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone?
(6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 329.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4728180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).