4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile

C12H10N2O4S — CID 118710200

IUPAC4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile
SMILESCC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIInChI=1S/C12H10N2O4S/c1-9-6-12(15)14(19(16,17)18-9)8-11-4-2-10(7-13)3-5-11/h2-6H,8H2,1H3
InChIKeyJVZURBDGHMCQTR-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.07
Rot. Bonds2

About 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile

4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile (PubChem CID 118710200) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile
PubChem CID118710200
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile
SMILESCC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIInChI=1S/C12H10N2O4S/c1-9-6-12(15)14(19(16,17)18-9)8-11-4-2-10(7-13)3-5-11/h2-6H,8H2,1H3
InChIKeyJVZURBDGHMCQTR-UHFFFAOYSA-N
XLogP1.07
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
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4-[(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)methyl]benzonitrile
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4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
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4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
4-[(5-methyltetrazol-2-yl)methyl]benzonitrile
CID 142243582
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
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4-[(3-ethyl-4-methylpyrazol-1-yl)methyl]benzonitrile
CID 130266947
4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 55219191
4-[(2,6-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 82150674

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile (CID 118710200) is 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile is CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1.
What is the InChIKey of 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile?
The InChIKey is JVZURBDGHMCQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-9-6-12(15)14(19(16,17)18-9)8-11-4-2-10(7-13)3-5-11/h2-6H,8H2,1H3.
What are the key properties of 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile?
4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2,2,4-trioxooxathiazin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 118710200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).