4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide

C10H12BrN3O4S — CID 102885954

IUPAC4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4S/c1-7-6-19(17,18)3-2-13(7)10-9(14(15)16)4-8(11)5-12-10/h4-5,7H,2-3,6H2,1H3
InChIKeyGLLIDTHEPLGCGL-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.38
Rot. Bonds2

About 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide

4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885954) has the molecular formula C10H12BrN3O4S and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885954
Molecular FormulaC10H12BrN3O4S
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC Name4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4S/c1-7-6-19(17,18)3-2-13(7)10-9(14(15)16)4-8(11)5-12-10/h4-5,7H,2-3,6H2,1H3
InChIKeyGLLIDTHEPLGCGL-UHFFFAOYSA-N
XLogP1.38
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.38
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

4-(5-bromo-3-chloro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 103583476
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115305468
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
4-(5-bromo-3-nitro-2-pyridinyl)-3-ethylmorpholine
CID 61375480
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393174
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
5-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carbaldehyde
CID 102884286
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885954) is 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is GLLIDTHEPLGCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4S/c1-7-6-19(17,18)3-2-13(7)10-9(14(15)16)4-8(11)5-12-10/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 350.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).