(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile

C8H9BrN2O — CID 170605903

IUPAC(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESN#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)CBr
InChIInChI=1S/C8H9BrN2O/c9-2-8(12)11-4-5-1-6(5)7(11)3-10/h5-7H,1-2,4H2/t5-,6-,7-/m1/s1
InChIKeyPJKYRSDEXWSSPV-FSDSQADBSA-N
MW229.08 g/mol
LogP0.75
Rot. Bonds1

About (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile

(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 170605903) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID170605903
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESN#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)CBr
InChIInChI=1S/C8H9BrN2O/c9-2-8(12)11-4-5-1-6(5)7(11)3-10/h5-7H,1-2,4H2/t5-,6-,7-/m1/s1
InChIKeyPJKYRSDEXWSSPV-FSDSQADBSA-N
XLogP0.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 50.75
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

(1S,2R,5R)-3-acetyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
CID 93498252
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile
CID 175969865
(2S,5S)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile
CID 91541810
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
1-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 77427420
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
CID 146225287
5-cyano-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130660787
tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
CID 114247377

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile (CID 170605903) is (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile is N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)CBr.
What is the InChIKey of (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is PJKYRSDEXWSSPV-FSDSQADBSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-2-8(12)11-4-5-1-6(5)7(11)3-10/h5-7H,1-2,4H2/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
(1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 229.08 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2-bromoacetyl)-3-azabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 170605903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).