4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile

C13H15ClN2O — CID 141364806

IUPAC4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(Cl)ccc(C#N)c1N1CCCC1
InChIInChI=1S/C13H15ClN2O/c1-2-17-13-11(14)6-5-10(9-15)12(13)16-7-3-4-8-16/h5-6H,2-4,7-8H2,1H3
InChIKeyGOKXVEAXENECKM-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.21
Rot. Bonds3

About 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile

4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 141364806) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
PubChem CID141364806
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(Cl)ccc(C#N)c1N1CCCC1
InChIInChI=1S/C13H15ClN2O/c1-2-17-13-11(14)6-5-10(9-15)12(13)16-7-3-4-8-16/h5-6H,2-4,7-8H2,1H3
InChIKeyGOKXVEAXENECKM-UHFFFAOYSA-N
XLogP3.21
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile
CID 89425848
4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
CID 86677838
4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile
CID 168515310
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
1-(2,6-diethoxyphenyl)piperidine
CID 12585905
4-chloro-2-ethoxybenzonitrile
CID 22721189
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
5-(4-ethoxyphenyl)-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
CID 59930326
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
CID 133448534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile (CID 141364806) is 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile is CCOc1c(Cl)ccc(C#N)c1N1CCCC1.
What is the InChIKey of 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is GOKXVEAXENECKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-17-13-11(14)6-5-10(9-15)12(13)16-7-3-4-8-16/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile?
4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 141364806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).