3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile

C13H13ClN2O2 — CID 13192576

IUPAC3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
SMILESCC1(C)CON(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C13H13ClN2O2/c1-13(2)8-18-16(12(13)17)7-10-4-3-9(6-15)5-11(10)14/h3-5H,7-8H2,1-2H3
InChIKeySDQDJSJXPJPIBQ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.51
Rot. Bonds2

About 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile

3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile (PubChem CID 13192576) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
PubChem CID13192576
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
SMILESCC1(C)CON(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C13H13ClN2O2/c1-13(2)8-18-16(12(13)17)7-10-4-3-9(6-15)5-11(10)14/h3-5H,7-8H2,1-2H3
InChIKeySDQDJSJXPJPIBQ-UHFFFAOYSA-N
XLogP2.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-chloro-4-[ethyl(methyl)amino]phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 171984717
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;ethanol
CID 175057356
2-[[2-chloro-4-(2-propylidenehydrazinyl)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 70432010
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
2-[[2-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 56689343
2-[(2,4-difluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192579
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
2-[(2-chloro-3,5-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 169451849
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile (CID 13192576) is 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile is CC1(C)CON(Cc2ccc(C#N)cc2Cl)C1=O.
What is the InChIKey of 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile?
The InChIKey is SDQDJSJXPJPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-13(2)8-18-16(12(13)17)7-10-4-3-9(6-15)5-11(10)14/h3-5H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile?
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 13192576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).