5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile

C12H13N3O4S — CID 102883397

IUPAC5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
SMILESCC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4S/c1-9-8-20(18,19)5-4-14(9)11-2-3-12(15(16)17)10(6-11)7-13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyDUEHYFDEXWEXNY-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.09
Rot. Bonds2

About 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile

5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile (PubChem CID 102883397) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
PubChem CID102883397
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
SMILESCC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O4S/c1-9-8-20(18,19)5-4-14(9)11-2-3-12(15(16)17)10(6-11)7-13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyDUEHYFDEXWEXNY-UHFFFAOYSA-N
XLogP1.09
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile
CID 115500527
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885954
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882565
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882558
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 107107340

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile (CID 102883397) is 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile is CC1CS(=O)(=O)CCN1c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile?
The InChIKey is DUEHYFDEXWEXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-9-8-20(18,19)5-4-14(9)11-2-3-12(15(16)17)10(6-11)7-13/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile?
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile has a molecular weight of 295.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 102883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).