(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile

C8H8BrN3O — CID 11572278

IUPAC(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CBr
InChIInChI=1S/C8H8BrN3O/c9-3-8(13)12-6(4-10)1-2-7(12)5-11/h6-7H,1-3H2/t6-,7+
InChIKeyRTOYOAYPWNAATO-KNVOCYPGSA-N
MW242.08 g/mol
LogP0.79
Rot. Bonds1

About (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile

(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile (PubChem CID 11572278) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile
PubChem CID11572278
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CBr
InChIInChI=1S/C8H8BrN3O/c9-3-8(13)12-6(4-10)1-2-7(12)5-11/h6-7H,1-3H2/t6-,7+
InChIKeyRTOYOAYPWNAATO-KNVOCYPGSA-N
XLogP0.79
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile (CID 11572278) is (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile is N#C[C@@H]1CC[C@H](C#N)N1C(=O)CBr.
What is the InChIKey of (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile?
The InChIKey is RTOYOAYPWNAATO-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H8BrN3O/c9-3-8(13)12-6(4-10)1-2-7(12)5-11/h6-7H,1-3H2/t6-,7+.
What are the key properties of (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile?
(2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile has a molecular weight of 242.08 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11572278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).