3-pyrrolidin-3-ylbenzonitrile;hydrochloride

C11H13ClN2 — CID 139593331

IUPAC3-pyrrolidin-3-ylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C2CCNC2)c1
InChIInChI=1S/C11H12N2.ClH/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11;/h1-3,6,11,13H,4-5,8H2;1H
InChIKeyPKMTVMTUQKEJIL-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.06
Rot. Bonds1

About 3-pyrrolidin-3-ylbenzonitrile;hydrochloride

3-pyrrolidin-3-ylbenzonitrile;hydrochloride (PubChem CID 139593331) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-pyrrolidin-3-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-3-ylbenzonitrile;hydrochloride
PubChem CID139593331
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-pyrrolidin-3-ylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C2CCNC2)c1
InChIInChI=1S/C11H12N2.ClH/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11;/h1-3,6,11,13H,4-5,8H2;1H
InChIKeyPKMTVMTUQKEJIL-UHFFFAOYSA-N
XLogP2.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-ylbenzonitrile;hydrochloride?
The IUPAC name of 3-pyrrolidin-3-ylbenzonitrile;hydrochloride (CID 139593331) is 3-pyrrolidin-3-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-pyrrolidin-3-ylbenzonitrile;hydrochloride?
The canonical SMILES for 3-pyrrolidin-3-ylbenzonitrile;hydrochloride is Cl.N#Cc1cccc(C2CCNC2)c1.
What is the InChIKey of 3-pyrrolidin-3-ylbenzonitrile;hydrochloride?
The InChIKey is PKMTVMTUQKEJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.ClH/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11;/h1-3,6,11,13H,4-5,8H2;1H.
What are the key properties of 3-pyrrolidin-3-ylbenzonitrile;hydrochloride?
3-pyrrolidin-3-ylbenzonitrile;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 139593331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).