2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile

C11H12N2O — CID 55252376

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CC[C@H](O)C1
InChIInChI=1S/C11H12N2O/c12-7-9-3-1-2-4-11(9)13-6-5-10(14)8-13/h1-4,10,14H,5-6,8H2/t10-/m0/s1
InChIKeyGARDCPUXQKHWKD-JTQLQIEISA-N
MW188.23 g/mol
LogP1.13
Rot. Bonds1

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile

2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile (PubChem CID 55252376) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
PubChem CID55252376
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CC[C@H](O)C1
InChIInChI=1S/C11H12N2O/c12-7-9-3-1-2-4-11(9)13-6-5-10(14)8-13/h1-4,10,14H,5-6,8H2/t10-/m0/s1
InChIKeyGARDCPUXQKHWKD-JTQLQIEISA-N
XLogP1.13
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-(3-hydroxypiperidin-1-yl)-4-methylbenzonitrile
CID 62308362
2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 80553149
3-(3-hydroxypyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80509512
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
1-[1-(2-cyanophenyl)piperidin-4-yl]azetidine-3-carboxamide
CID 22132350

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile (CID 55252376) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile is N#Cc1ccccc1N1CC[C@H](O)C1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile?
The InChIKey is GARDCPUXQKHWKD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O/c12-7-9-3-1-2-4-11(9)13-6-5-10(14)8-13/h1-4,10,14H,5-6,8H2/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 55252376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).