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

C12H11ClN2O2 — CID 59556969

IUPAC2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1
InChIKeyDARLYICVLXBOGY-CPCISQLKSA-N
MW250.68 g/mol
LogP1.70
Rot. Bonds1

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

2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 59556969) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
PubChem CID59556969
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1
InChIKeyDARLYICVLXBOGY-CPCISQLKSA-N
XLogP1.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.70
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-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile (CID 59556969) is 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile is C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is DARLYICVLXBOGY-CPCISQLKSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 250.68 g/mol, XLogP of 1.70, 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-methyl-5-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59556969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).