3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile

C11H11ClN2O — CID 63092952

IUPAC3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C11H11ClN2O/c12-10-5-8(6-13)1-2-11(10)14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,7H2
InChIKeyOPDAVNRVEWKFNC-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.78
Rot. Bonds1

About 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile

3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 63092952) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
PubChem CID63092952
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C11H11ClN2O/c12-10-5-8(6-13)1-2-11(10)14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,7H2
InChIKeyOPDAVNRVEWKFNC-UHFFFAOYSA-N
XLogP1.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile (CID 63092952) is 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is OPDAVNRVEWKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-10-5-8(6-13)1-2-11(10)14-4-3-9(15)7-14/h1-2,5,9,15H,3-4,7H2.
What are the key properties of 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 222.68 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 63092952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).