(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile

C7H9BrN2O — CID 11031276

IUPAC(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CBr
InChIInChI=1S/C7H9BrN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
InChIKeyAXSQCJKBHHSQBM-LURJTMIESA-N
MW217.07 g/mol
LogP0.90
Rot. Bonds1

About (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile

(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile (PubChem CID 11031276) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
PubChem CID11031276
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CBr
InChIInChI=1S/C7H9BrN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
InChIKeyAXSQCJKBHHSQBM-LURJTMIESA-N
XLogP0.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 50.90
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 (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile (CID 11031276) is (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CBr.
What is the InChIKey of (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is AXSQCJKBHHSQBM-LURJTMIESA-N. The full InChI is InChI=1S/C7H9BrN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1.
What are the key properties of (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile?
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile has a molecular weight of 217.07 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11031276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).