5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile

C13H15ClN2O2 — CID 103533385

IUPAC5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
SMILESCOC1CN(c2ccc(Cl)cc2C#N)CC1OC
InChIInChI=1S/C13H15ClN2O2/c1-17-12-7-16(8-13(12)18-2)11-4-3-10(14)5-9(11)6-15/h3-5,12-13H,7-8H2,1-2H3
InChIKeyBHHMQICNJRURLW-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.06
Rot. Bonds3

About 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile

5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile (PubChem CID 103533385) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
PubChem CID103533385
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
SMILESCOC1CN(c2ccc(Cl)cc2C#N)CC1OC
InChIInChI=1S/C13H15ClN2O2/c1-17-12-7-16(8-13(12)18-2)11-4-3-10(14)5-9(11)6-15/h3-5,12-13H,7-8H2,1-2H3
InChIKeyBHHMQICNJRURLW-UHFFFAOYSA-N
XLogP2.06
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile (CID 103533385) is 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile is COC1CN(c2ccc(Cl)cc2C#N)CC1OC.
What is the InChIKey of 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile?
The InChIKey is BHHMQICNJRURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-17-12-7-16(8-13(12)18-2)11-4-3-10(14)5-9(11)6-15/h3-5,12-13H,7-8H2,1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile?
5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile has a molecular weight of 266.73 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 103533385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).