3-chloro-4-pyrrolidin-3-ylbenzonitrile

C11H11ClN2 — CID 84779303

IUPAC3-chloro-4-pyrrolidin-3-ylbenzonitrile
SMILESN#Cc1ccc(C2CCNC2)c(Cl)c1
InChIInChI=1S/C11H11ClN2/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-2,5,9,14H,3-4,7H2
InChIKeyNYYUFBQLBMCVIE-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.29
Rot. Bonds1

About 3-chloro-4-pyrrolidin-3-ylbenzonitrile

3-chloro-4-pyrrolidin-3-ylbenzonitrile (PubChem CID 84779303) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-chloro-4-pyrrolidin-3-ylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-pyrrolidin-3-ylbenzonitrile
PubChem CID84779303
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-chloro-4-pyrrolidin-3-ylbenzonitrile
SMILESN#Cc1ccc(C2CCNC2)c(Cl)c1
InChIInChI=1S/C11H11ClN2/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-2,5,9,14H,3-4,7H2
InChIKeyNYYUFBQLBMCVIE-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
5-hydroxy-2-pyrrolidin-3-ylbenzonitrile
CID 130001602
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile
CID 169030288
3-chloro-4-piperidin-3-ylphenol
CID 82612870
(3R)-3-(4-bromo-2-chlorophenyl)piperidine
CID 130852856
3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
CID 117418775
2-chloro-6-pyrrolidin-3-ylaniline
CID 117103718
3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 82607556
(3R)-3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 96760582
(3S)-3-(3-chloro-2-fluorophenyl)pyrrolidine
CID 131096637

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pyrrolidin-3-ylbenzonitrile?
The IUPAC name of 3-chloro-4-pyrrolidin-3-ylbenzonitrile (CID 84779303) is 3-chloro-4-pyrrolidin-3-ylbenzonitrile.
What is the SMILES notation for 3-chloro-4-pyrrolidin-3-ylbenzonitrile?
The canonical SMILES for 3-chloro-4-pyrrolidin-3-ylbenzonitrile is N#Cc1ccc(C2CCNC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-pyrrolidin-3-ylbenzonitrile?
The InChIKey is NYYUFBQLBMCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-2,5,9,14H,3-4,7H2.
What are the key properties of 3-chloro-4-pyrrolidin-3-ylbenzonitrile?
3-chloro-4-pyrrolidin-3-ylbenzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pyrrolidin-3-ylbenzonitrile is sourced from PubChem (CID 84779303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).