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

C13H13ClN2O2 — CID 123173561

IUPAC2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)O[C@@H](C)[C@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-7-11(5-4-10(6-15)12(7)14)16-8(2)9(3)18-13(16)17/h4-5,8-9H,1-3H3/t8-,9+/m1/s1
InChIKeyXINJFHLGYPTXBY-BDAKNGLRSA-N
MW264.71 g/mol
LogP3.25
Rot. Bonds1

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

2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (PubChem CID 123173561) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
PubChem CID123173561
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)O[C@@H](C)[C@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-7-11(5-4-10(6-15)12(7)14)16-8(2)9(3)18-13(16)17/h4-5,8-9H,1-3H3/t8-,9+/m1/s1
InChIKeyXINJFHLGYPTXBY-BDAKNGLRSA-N
XLogP3.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960844
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile
CID 91613831
3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 56958982
2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 118453602
2-chloro-4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610989
4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile (CID 123173561) is 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)O[C@@H](C)[C@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
The InChIKey is XINJFHLGYPTXBY-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-11(5-4-10(6-15)12(7)14)16-8(2)9(3)18-13(16)17/h4-5,8-9H,1-3H3/t8-,9+/m1/s1.
What are the key properties of 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile?
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile has a molecular weight of 264.71 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 123173561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).