2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile

C11H12ClN3 — CID 62494377

IUPAC2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(N)C1
InChIInChI=1S/C11H12ClN3/c12-9-1-2-11(8(5-9)6-13)15-4-3-10(14)7-15/h1-2,5,10H,3-4,7,14H2
InChIKeyQTFFFLUIVFKGFJ-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.75
Rot. Bonds1

About 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile

2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile (PubChem CID 62494377) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
PubChem CID62494377
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(N)C1
InChIInChI=1S/C11H12ClN3/c12-9-1-2-11(8(5-9)6-13)15-4-3-10(14)7-15/h1-2,5,10H,3-4,7,14H2
InChIKeyQTFFFLUIVFKGFJ-UHFFFAOYSA-N
XLogP1.75
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile (CID 62494377) is 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1N1CCC(N)C1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile?
The InChIKey is QTFFFLUIVFKGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c12-9-1-2-11(8(5-9)6-13)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)-5-chlorobenzonitrile?
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile has a molecular weight of 221.69 g/mol, XLogP of 1.75, 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)-5-chlorobenzonitrile is sourced from PubChem (CID 62494377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).