2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile

C11H12BrN3 — CID 112694717

IUPAC2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(N)C1
InChIInChI=1S/C11H12BrN3/c12-9-2-1-8(6-13)11(5-9)15-4-3-10(14)7-15/h1-2,5,10H,3-4,7,14H2
InChIKeyZSUPQBJGCNVUSF-UHFFFAOYSA-N
MW266.14 g/mol
LogP1.86
Rot. Bonds1

About 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile

2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile (PubChem CID 112694717) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
PubChem CID112694717
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(N)C1
InChIInChI=1S/C11H12BrN3/c12-9-2-1-8(6-13)11(5-9)15-4-3-10(14)7-15/h1-2,5,10H,3-4,7,14H2
InChIKeyZSUPQBJGCNVUSF-UHFFFAOYSA-N
XLogP1.86
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride
CID 67060561
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile (CID 112694717) is 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N1CCC(N)C1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile?
The InChIKey is ZSUPQBJGCNVUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c12-9-2-1-8(6-13)11(5-9)15-4-3-10(14)7-15/h1-2,5,10H,3-4,7,14H2.
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile?
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile has a molecular weight of 266.14 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile is sourced from PubChem (CID 112694717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).