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

C11H11ClN2O — CID 62945565

IUPAC2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIInChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
InChIKeyMZHRLYSIRDXSOJ-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.78
Rot. Bonds1

About 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile

2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 62945565) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
PubChem CID62945565
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIInChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
InChIKeyMZHRLYSIRDXSOJ-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 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile (CID 62945565) is 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is MZHRLYSIRDXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2.
What are the key properties of 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile?
2-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 2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 62945565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).