2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile

C11H10N2O3S — CID 84633716

IUPAC2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
SMILESCc1ccc2c(c1)S(=O)(=O)C(CC#N)C(=O)N2
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14)
InChIKeyKCCPZQXYJQPJHV-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.00
Rot. Bonds1

About 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile

2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84633716) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
PubChem CID84633716
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
SMILESCc1ccc2c(c1)S(=O)(=O)C(CC#N)C(=O)N2
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14)
InChIKeyKCCPZQXYJQPJHV-UHFFFAOYSA-N
XLogP1.00
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635223
2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
2-(aminomethyl)-6,7-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635233
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
2-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084501
3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82081960
3,6-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 11571880
3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84628381
2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84629443
N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]acetamide
CID 71452564
2-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetonitrile
CID 84627750

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile (CID 84633716) is 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile is Cc1ccc2c(c1)S(=O)(=O)C(CC#N)C(=O)N2.
What is the InChIKey of 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is KCCPZQXYJQPJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4H2,1H3,(H,13,14).
What are the key properties of 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile?
2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 250.28 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84633716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).