2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile

C11H8N2O2S — CID 84616133

IUPAC2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
SMILESN#CCN1C(=O)CSc2ccc(C=O)cc21
InChIInChI=1S/C11H8N2O2S/c12-3-4-13-9-5-8(6-14)1-2-10(9)16-7-11(13)15/h1-2,5-6H,4,7H2
InChIKeyHOPHKOUFHAHMMH-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.46
Rot. Bonds2

About 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile

2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile (PubChem CID 84616133) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
PubChem CID84616133
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
SMILESN#CCN1C(=O)CSc2ccc(C=O)cc21
InChIInChI=1S/C11H8N2O2S/c12-3-4-13-9-5-8(6-14)1-2-10(9)16-7-11(13)15/h1-2,5-6H,4,7H2
InChIKeyHOPHKOUFHAHMMH-UHFFFAOYSA-N
XLogP1.46
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 115131264
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
4-cyclohexyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
CID 84616119
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
CID 115227964
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
CID 115263062
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
CID 117043158
4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
CID 84616043
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433

Frequently Asked Questions

What is the IUPAC name of 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile?
The IUPAC name of 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile (CID 84616133) is 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile is N#CCN1C(=O)CSc2ccc(C=O)cc21.
What is the InChIKey of 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile?
The InChIKey is HOPHKOUFHAHMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-3-4-13-9-5-8(6-14)1-2-10(9)16-7-11(13)15/h1-2,5-6H,4,7H2.
What are the key properties of 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile?
2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile has a molecular weight of 232.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile is sourced from PubChem (CID 84616133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).