bromoform;1,4-diazabicyclo[2.2.2]octane

C7H13Br3N2 — CID 139188827

IUPACbromoform;1,4-diazabicyclo[2.2.2]octane
SMILESBrC(Br)Br.C1CN2CCN1CC2
InChIInChI=1S/C6H12N2.CHBr3/c1-2-8-5-3-7(1)4-6-8;2-1(3)4/h1-6H2;1H
InChIKeyPIBPEYUJLOEUHG-UHFFFAOYSA-N
MW364.91 g/mol
LogP2.07
Rot. Bonds

About bromoform;1,4-diazabicyclo[2.2.2]octane

bromoform;1,4-diazabicyclo[2.2.2]octane (PubChem CID 139188827) has the molecular formula C7H13Br3N2 and a molecular weight of 364.91 g/mol. Its IUPAC name is bromoform;1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Namebromoform;1,4-diazabicyclo[2.2.2]octane
PubChem CID139188827
Molecular FormulaC7H13Br3N2
Molecular Weight364.91 g/mol
Exact Mass361.86
IUPAC Namebromoform;1,4-diazabicyclo[2.2.2]octane
SMILESBrC(Br)Br.C1CN2CCN1CC2
InChIInChI=1S/C6H12N2.CHBr3/c1-2-8-5-3-7(1)4-6-8;2-1(3)4/h1-6H2;1H
InChIKeyPIBPEYUJLOEUHG-UHFFFAOYSA-N
XLogP2.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
copper(1+);1,4-diazabicyclo[2.2.2]octane
CID 10192600
1,4-diazabicyclo[2.2.2]octane;bis(trimethylalumane)
CID 16688366
1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium
CID 71383074
1,4-diazabicyclo[2.2.2]octane;oxolane
CID 141105414
tetralithium;tetrakis(1,4-diazabicyclo[2.2.2]octane);tetrakis(methanidyl(trimethyl)silane)
CID 139107497
1,4-diazabicyclo[2.2.2]octane;ethanedithioamide
CID 139194724
1,4,7,9,11,14,19-heptazatricyclo[7.7.4.24,14]docosane
CID 102300822
4,10-diethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 18740677
4,7,13-trimethyl-1,4,7,10,13-pentazabicyclo[8.5.4]nonadecane
CID 59108275
1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol
CID 169229353
bromo(tripyrrolidin-1-yl)phosphanium;phosphane
CID 172841152

Frequently Asked Questions

What is the IUPAC name of bromoform;1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of bromoform;1,4-diazabicyclo[2.2.2]octane (CID 139188827) is bromoform;1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for bromoform;1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for bromoform;1,4-diazabicyclo[2.2.2]octane is BrC(Br)Br.C1CN2CCN1CC2.
What is the InChIKey of bromoform;1,4-diazabicyclo[2.2.2]octane?
The InChIKey is PIBPEYUJLOEUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.CHBr3/c1-2-8-5-3-7(1)4-6-8;2-1(3)4/h1-6H2;1H.
What are the key properties of bromoform;1,4-diazabicyclo[2.2.2]octane?
bromoform;1,4-diazabicyclo[2.2.2]octane has a molecular weight of 364.91 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromoform;1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 139188827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).