N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide

C12H12BrIN2O — CID 114032600

IUPACN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide
SMILESO=C(NC1C2CNCC21)c1cc(Br)ccc1I
InChIInChI=1S/C12H12BrIN2O/c13-6-1-2-10(14)7(3-6)12(17)16-11-8-4-15-5-9(8)11/h1-3,8-9,11,15H,4-5H2,(H,16,17)
InChIKeyLXYPUDXDJGARNF-UHFFFAOYSA-N
MW407.05 g/mol
LogP2.00
Rot. Bonds2

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide

N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide (PubChem CID 114032600) has the molecular formula C12H12BrIN2O and a molecular weight of 407.05 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide
PubChem CID114032600
Molecular FormulaC12H12BrIN2O
Molecular Weight407.05 g/mol
Exact Mass405.92
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide
SMILESO=C(NC1C2CNCC21)c1cc(Br)ccc1I
InChIInChI=1S/C12H12BrIN2O/c13-6-1-2-10(14)7(3-6)12(17)16-11-8-4-15-5-9(8)11/h1-3,8-9,11,15H,4-5H2,(H,16,17)
InChIKeyLXYPUDXDJGARNF-UHFFFAOYSA-N
XLogP2.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-methylbenzamide
CID 65312004
N-(2-adamantyl)-5-bromo-2-iodobenzamide
CID 103602440
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808546
5-bromo-N-[2-(cyclopropylcarbamoyl)phenyl]-2-iodobenzamide
CID 31303460
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
5-bromo-2-iodo-N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 103742313
N-(azetidin-3-yl)-4-bromo-2-hydroxybenzamide
CID 66187922
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
5-bromo-2-iodo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 114033241
5-bromo-N-(1-cyclopropylethyl)-2-iodobenzamide
CID 47113790

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide (CID 114032600) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide is O=C(NC1C2CNCC21)c1cc(Br)ccc1I.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide?
The InChIKey is LXYPUDXDJGARNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O/c13-6-1-2-10(14)7(3-6)12(17)16-11-8-4-15-5-9(8)11/h1-3,8-9,11,15H,4-5H2,(H,16,17).
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide?
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide has a molecular weight of 407.05 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide is sourced from PubChem (CID 114032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).