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

C13H13ClN2O2 — CID 59556915

IUPAC2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIInChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1
InChIKeyAUDMXKQQALSKPO-UBJUHAIHSA-N
MW264.71 g/mol
LogP1.94
Rot. Bonds1

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

2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 59556915) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
PubChem CID59556915
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIInChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1
InChIKeyAUDMXKQQALSKPO-UBJUHAIHSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.94
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,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile (CID 59556915) is 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile is C[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O.
What is the InChIKey of 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is AUDMXKQQALSKPO-UBJUHAIHSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 264.71 g/mol, XLogP of 1.94, 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,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59556915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).