1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane

C10H17BrN2O — CID 142254427

IUPAC1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
SMILESCCC.N#CC1CCCN1C(=O)CBr
InChIInChI=1S/C7H9BrN2O.C3H8/c8-4-7(11)10-3-1-2-6(10)5-9;1-3-2/h6H,1-4H2;3H2,1-2H3
InChIKeyGDOSQHOOQBBJHE-UHFFFAOYSA-N
MW261.16 g/mol
LogP2.31
Rot. Bonds1

About 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane

1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane (PubChem CID 142254427) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane.

Molecular Properties

Compound Name1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
PubChem CID142254427
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
SMILESCCC.N#CC1CCCN1C(=O)CBr
InChIInChI=1S/C7H9BrN2O.C3H8/c8-4-7(11)10-3-1-2-6(10)5-9;1-3-2/h6H,1-4H2;3H2,1-2H3
InChIKeyGDOSQHOOQBBJHE-UHFFFAOYSA-N
XLogP2.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.31
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

1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
CID 142063767
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
2-cyano-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159844
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane?
The IUPAC name of 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane (CID 142254427) is 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane.
What is the SMILES notation for 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane?
The canonical SMILES for 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane is CCC.N#CC1CCCN1C(=O)CBr.
What is the InChIKey of 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane?
The InChIKey is GDOSQHOOQBBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O.C3H8/c8-4-7(11)10-3-1-2-6(10)5-9;1-3-2/h6H,1-4H2;3H2,1-2H3.
What are the key properties of 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane?
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane has a molecular weight of 261.16 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane is sourced from PubChem (CID 142254427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).