4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile

C13H16N2O2 — CID 113372919

IUPAC4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1N1CCC(O)C1
InChIInChI=1S/C13H16N2O2/c1-9(16)12-3-2-10(7-14)6-13(12)15-5-4-11(17)8-15/h2-3,6,9,11,16-17H,4-5,8H2,1H3/t9-,11?/m1/s1
InChIKeyFJMUKHOGVKTEMQ-BFHBGLAWSA-N
MW232.28 g/mol
LogP1.18
Rot. Bonds2

About 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile

4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 113372919) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
PubChem CID113372919
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1N1CCC(O)C1
InChIInChI=1S/C13H16N2O2/c1-9(16)12-3-2-10(7-14)6-13(12)15-5-4-11(17)8-15/h2-3,6,9,11,16-17H,4-5,8H2,1H3/t9-,11?/m1/s1
InChIKeyFJMUKHOGVKTEMQ-BFHBGLAWSA-N
XLogP1.18
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile (CID 113372919) is 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile is C[C@@H](O)c1ccc(C#N)cc1N1CCC(O)C1.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is FJMUKHOGVKTEMQ-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(16)12-3-2-10(7-14)6-13(12)15-5-4-11(17)8-15/h2-3,6,9,11,16-17H,4-5,8H2,1H3/t9-,11?/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile?
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113372919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).