N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide

C12H15N3O3S — CID 11822054

IUPACN-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide
SMILESCC(=O)NN1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3S/c1-8(16)13-14-7-12(2,3)19-11-5-4-9(15(17)18)6-10(11)14/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeyBJKUHRZPEMHMBX-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.34
Rot. Bonds2

About N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide

N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide (PubChem CID 11822054) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide
PubChem CID11822054
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide
SMILESCC(=O)NN1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3S/c1-8(16)13-14-7-12(2,3)19-11-5-4-9(15(17)18)6-10(11)14/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeyBJKUHRZPEMHMBX-UHFFFAOYSA-N
XLogP2.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide (CID 11822054) is N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide is CC(=O)NN1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is BJKUHRZPEMHMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(16)13-14-7-12(2,3)19-11-5-4-9(15(17)18)6-10(11)14/h4-6H,7H2,1-3H3,(H,13,16).
What are the key properties of N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide?
N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 281.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 11822054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).