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

C13H15ClN2O — CID 59273014

IUPAC2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C13H15ClN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3/t9-,13-/m0/s1
InChIKeyPCODDYHHQZPAJY-ZANVPECISA-N
MW250.73 g/mol
LogP2.56
Rot. Bonds1

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

2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile (PubChem CID 59273014) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile
PubChem CID59273014
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C13H15ClN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3/t9-,13-/m0/s1
InChIKeyPCODDYHHQZPAJY-ZANVPECISA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile (CID 59273014) is 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile is C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@]1(C)O.
What is the InChIKey of 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile?
The InChIKey is PCODDYHHQZPAJY-ZANVPECISA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59273014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).