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

C14H17ClN2O — CID 126610989

IUPAC2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCC[C@@H]1CN(c2ccc(C#N)c(Cl)c2C)[C@@H](C)O1
InChIInChI=1S/C14H17ClN2O/c1-4-12-8-17(10(3)18-12)13-6-5-11(7-16)14(15)9(13)2/h5-6,10,12H,4,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyPWLGNWJECNMPQX-ZYHUDNBSSA-N
MW264.76 g/mol
LogP3.48
Rot. Bonds2

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

2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (PubChem CID 126610989) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
PubChem CID126610989
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCC[C@@H]1CN(c2ccc(C#N)c(Cl)c2C)[C@@H](C)O1
InChIInChI=1S/C14H17ClN2O/c1-4-12-8-17(10(3)18-12)13-6-5-11(7-16)14(15)9(13)2/h5-6,10,12H,4,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyPWLGNWJECNMPQX-ZYHUDNBSSA-N
XLogP3.48
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610988
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
CID 59273048
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
(2R,5R)-3-(3,4-dichlorophenyl)-5-ethyl-2-methyl-1,3-oxazolidine
CID 126611053
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 123173561
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
CID 59511948
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (CID 126610989) is 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is CC[C@@H]1CN(c2ccc(C#N)c(Cl)c2C)[C@@H](C)O1.
What is the InChIKey of 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The InChIKey is PWLGNWJECNMPQX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-4-12-8-17(10(3)18-12)13-6-5-11(7-16)14(15)9(13)2/h5-6,10,12H,4,8H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 126610989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).