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

C14H15ClN2O2 — CID 59556953

IUPAC2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESCC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1
InChIKeyMQPXRIWINZNRBY-LJUAHTATSA-N
MW278.74 g/mol
LogP2.33
Rot. Bonds2

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

2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 59556953) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
PubChem CID59556953
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
SMILESCC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1
InChIKeyMQPXRIWINZNRBY-LJUAHTATSA-N
XLogP2.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.33
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)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile (CID 59556953) is 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile is CC[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)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is MQPXRIWINZNRBY-LJUAHTATSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S,3S,4S)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.33, 2 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)-4-ethyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59556953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).