2-chloro-3-pyrrolidin-2-ylbenzonitrile

C11H11ClN2 — CID 130043692

IUPAC2-chloro-3-pyrrolidin-2-ylbenzonitrile
SMILESN#Cc1cccc(C2CCCN2)c1Cl
InChIInChI=1S/C11H11ClN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2
InChIKeyGNUANQTZMSODOZ-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.64
Rot. Bonds1

About 2-chloro-3-pyrrolidin-2-ylbenzonitrile

2-chloro-3-pyrrolidin-2-ylbenzonitrile (PubChem CID 130043692) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 2-chloro-3-pyrrolidin-2-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-pyrrolidin-2-ylbenzonitrile
PubChem CID130043692
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name2-chloro-3-pyrrolidin-2-ylbenzonitrile
SMILESN#Cc1cccc(C2CCCN2)c1Cl
InChIInChI=1S/C11H11ClN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2
InChIKeyGNUANQTZMSODOZ-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 130644804
2-hydroxy-3-[(2S)-piperidin-2-yl]benzonitrile
CID 131554616
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
2-chloro-3-piperidin-2-ylphenol
CID 130000735
5-hydroxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 130632788
(2S)-2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 130973106
2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 83703297
2-[(2S)-azetidin-2-yl]benzonitrile
CID 55278717
2,3-dichloro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66519208
2-chloro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66518543
4-[(2S)-pyrrolidin-2-yl]furan-3-carbonitrile
CID 131097005
(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-pyrrolidin-2-ylbenzonitrile?
The IUPAC name of 2-chloro-3-pyrrolidin-2-ylbenzonitrile (CID 130043692) is 2-chloro-3-pyrrolidin-2-ylbenzonitrile.
What is the SMILES notation for 2-chloro-3-pyrrolidin-2-ylbenzonitrile?
The canonical SMILES for 2-chloro-3-pyrrolidin-2-ylbenzonitrile is N#Cc1cccc(C2CCCN2)c1Cl.
What is the InChIKey of 2-chloro-3-pyrrolidin-2-ylbenzonitrile?
The InChIKey is GNUANQTZMSODOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2.
What are the key properties of 2-chloro-3-pyrrolidin-2-ylbenzonitrile?
2-chloro-3-pyrrolidin-2-ylbenzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-pyrrolidin-2-ylbenzonitrile is sourced from PubChem (CID 130043692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).