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

C13H13ClN2O2 — CID 59557024

IUPAC2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@H](O)[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-7-10(4-3-9(6-15)13(7)14)16-8(2)11(17)5-12(16)18/h3-4,8,11,17H,5H2,1-2H3/t8-,11-/m0/s1
InChIKeyMICGJZAPBDCVHU-KWQFWETISA-N
MW264.71 g/mol
LogP2.01
Rot. Bonds1

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

2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 59557024) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID59557024
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@H](O)[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-7-10(4-3-9(6-15)13(7)14)16-8(2)11(17)5-12(16)18/h3-4,8,11,17H,5H2,1-2H3/t8-,11-/m0/s1
InChIKeyMICGJZAPBDCVHU-KWQFWETISA-N
XLogP2.01
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 ≤ 52.01
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]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (CID 59557024) is 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C[C@H](O)[C@@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is MICGJZAPBDCVHU-KWQFWETISA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-10(4-3-9(6-15)13(7)14)16-8(2)11(17)5-12(16)18/h3-4,8,11,17H,5H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.01, 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]-3-methylbenzonitrile is sourced from PubChem (CID 59557024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).