5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile

C13H15ClN2O — CID 125183702

IUPAC5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
SMILESC[C@H]1CCN(c2ccc(Cl)cc2C#N)C[C@H]1O
InChIInChI=1S/C13H15ClN2O/c1-9-4-5-16(8-13(9)17)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,13,17H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeyGZNQGGWSQWLGRE-TVQRCGJNSA-N
MW250.73 g/mol
LogP2.42
Rot. Bonds1

About 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile

5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile (PubChem CID 125183702) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
PubChem CID125183702
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
SMILESC[C@H]1CCN(c2ccc(Cl)cc2C#N)C[C@H]1O
InChIInChI=1S/C13H15ClN2O/c1-9-4-5-16(8-13(9)17)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,13,17H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeyGZNQGGWSQWLGRE-TVQRCGJNSA-N
XLogP2.42
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 133331890
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile (CID 125183702) is 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile is C[C@H]1CCN(c2ccc(Cl)cc2C#N)C[C@H]1O.
What is the InChIKey of 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile?
The InChIKey is GZNQGGWSQWLGRE-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-4-5-16(8-13(9)17)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,13,17H,4-5,8H2,1H3/t9-,13+/m0/s1.
What are the key properties of 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile?
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 125183702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).