2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide

C7H9BrN2O — CID 141050137

IUPAC2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide
SMILESN#C[C@@H]1CCCN1CC(=O)Br
InChIInChI=1S/C7H9BrN2O/c8-7(11)5-10-3-1-2-6(10)4-9/h6H,1-3,5H2/t6-/m0/s1
InChIKeyHANLIRHIPPYNRK-LURJTMIESA-N
MW217.07 g/mol
LogP0.90
Rot. Bonds2

About 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide

2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide (PubChem CID 141050137) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide.

Molecular Properties

Compound Name2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide
PubChem CID141050137
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide
SMILESN#C[C@@H]1CCCN1CC(=O)Br
InChIInChI=1S/C7H9BrN2O/c8-7(11)5-10-3-1-2-6(10)4-9/h6H,1-3,5H2/t6-/m0/s1
InChIKeyHANLIRHIPPYNRK-LURJTMIESA-N
XLogP0.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide?
The IUPAC name of 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide (CID 141050137) is 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide.
What is the SMILES notation for 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide?
The canonical SMILES for 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide is N#C[C@@H]1CCCN1CC(=O)Br.
What is the InChIKey of 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide?
The InChIKey is HANLIRHIPPYNRK-LURJTMIESA-N. The full InChI is InChI=1S/C7H9BrN2O/c8-7(11)5-10-3-1-2-6(10)4-9/h6H,1-3,5H2/t6-/m0/s1.
What are the key properties of 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide?
2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide has a molecular weight of 217.07 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide is sourced from PubChem (CID 141050137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).