2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile

C13H15ClN2O2 — CID 126610988

IUPAC2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H](CO)O[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H15ClN2O2/c1-8-12(4-3-10(5-15)13(8)14)16-6-11(7-17)18-9(16)2/h3-4,9,11,17H,6-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyRXCPUHCWJCHMBS-KOLCDFICSA-N
MW266.73 g/mol
LogP2.06
Rot. Bonds2

About 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile

2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (PubChem CID 126610988) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
PubChem CID126610988
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H](CO)O[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H15ClN2O2/c1-8-12(4-3-10(5-15)13(8)14)16-6-11(7-17)18-9(16)2/h3-4,9,11,17H,6-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyRXCPUHCWJCHMBS-KOLCDFICSA-N
XLogP2.06
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile with MolForge

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Related Compounds

2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610989
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81202955
2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
CID 59273048
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 123173561
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (CID 126610988) is 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is Cc1c(N2C[C@@H](CO)O[C@@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The InChIKey is RXCPUHCWJCHMBS-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8-12(4-3-10(5-15)13(8)14)16-6-11(7-17)18-9(16)2/h3-4,9,11,17H,6-7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile has a molecular weight of 266.73 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 126610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).