4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile

C13H15ClN2O — CID 114796365

IUPAC4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCCC1CCNC1
InChIInChI=1S/C13H15ClN2O/c14-12-2-1-11(8-15)13(7-12)17-6-4-10-3-5-16-9-10/h1-2,7,10,16H,3-6,9H2
InChIKeyWTBJJHKGWXFUSW-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.59
Rot. Bonds4

About 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile

4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile (PubChem CID 114796365) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
PubChem CID114796365
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCCC1CCNC1
InChIInChI=1S/C13H15ClN2O/c14-12-2-1-11(8-15)13(7-12)17-6-4-10-3-5-16-9-10/h1-2,7,10,16H,3-6,9H2
InChIKeyWTBJJHKGWXFUSW-UHFFFAOYSA-N
XLogP2.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(2-pyrrolidin-3-ylethoxy)benzamide
CID 114796482
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
3,6-dichloro-4-(2-pyrrolidin-3-ylethoxy)pyridazine
CID 114796380
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-(2-piperidin-3-ylethylamino)benzonitrile
CID 55247842
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
3-[2-(2-fluorophenoxy)ethyl]pyrrolidine;hydrochloride
CID 146064557
4-chloro-2-ethoxybenzonitrile
CID 22721189
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile (CID 114796365) is 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile is N#Cc1ccc(Cl)cc1OCCC1CCNC1.
What is the InChIKey of 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile?
The InChIKey is WTBJJHKGWXFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-12-2-1-11(8-15)13(7-12)17-6-4-10-3-5-16-9-10/h1-2,7,10,16H,3-6,9H2.
What are the key properties of 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile?
4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile is sourced from PubChem (CID 114796365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).