4-pyrrolidin-1-ylbenzonitrile

C11H12N2 — CID 4961271

IUPAC4-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKeyZNMSYUCZLWETII-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.16
Rot. Bonds1

About 4-pyrrolidin-1-ylbenzonitrile

4-pyrrolidin-1-ylbenzonitrile (PubChem CID 4961271) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbenzonitrile
PubChem CID4961271
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKeyZNMSYUCZLWETII-UHFFFAOYSA-N
XLogP2.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-pyrrolidin-1-ylbenzonitrile (CID 4961271) is 4-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-pyrrolidin-1-ylbenzonitrile is N#Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-ylbenzonitrile?
The InChIKey is ZNMSYUCZLWETII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2.
What are the key properties of 4-pyrrolidin-1-ylbenzonitrile?
4-pyrrolidin-1-ylbenzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 4961271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).