2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile

C9H5NO3S — CID 118737279

IUPAC2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C9H5NO3S/c10-6-7-1-2-9-8(5-7)3-4-14(11,12)13-9/h1-5H
InChIKeyDRNUHNOZFFNRAW-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.25
Rot. Bonds

About 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile

2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile (PubChem CID 118737279) has the molecular formula C9H5NO3S and a molecular weight of 207.21 g/mol. Its IUPAC name is 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile.

Molecular Properties

Compound Name2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile
PubChem CID118737279
Molecular FormulaC9H5NO3S
Molecular Weight207.21 g/mol
Exact Mass207.00
IUPAC Name2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C9H5NO3S/c10-6-7-1-2-9-8(5-7)3-4-14(11,12)13-9/h1-5H
InChIKeyDRNUHNOZFFNRAW-UHFFFAOYSA-N
XLogP1.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile?
The IUPAC name of 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile (CID 118737279) is 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile.
What is the SMILES notation for 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile?
The canonical SMILES for 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile is N#Cc1ccc2c(c1)C=CS(=O)(=O)O2.
What is the InChIKey of 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile?
The InChIKey is DRNUHNOZFFNRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3S/c10-6-7-1-2-9-8(5-7)3-4-14(11,12)13-9/h1-5H.
What are the key properties of 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile?
2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile has a molecular weight of 207.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,2λ6-benzoxathiine-6-carbonitrile is sourced from PubChem (CID 118737279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).