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

C12H14N2O3S — CID 10923470

IUPAC1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
SMILESCC(=O)N1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3S/c1-8(15)13-7-12(2,3)18-11-5-4-9(14(16)17)6-10(11)13/h4-6H,7H2,1-3H3
InChIKeyVKFNVHONHNOJDB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.83
Rot. Bonds1

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

1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone (PubChem CID 10923470) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
PubChem CID10923470
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
SMILESCC(=O)N1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3S/c1-8(15)13-7-12(2,3)18-11-5-4-9(14(16)17)6-10(11)13/h4-6H,7H2,1-3H3
InChIKeyVKFNVHONHNOJDB-UHFFFAOYSA-N
XLogP2.83
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 10470304
2,2-dimethyl-6-nitro-3,4-dihydro-2H-1,4-benzothiazine
CID 7084552
N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide
CID 11822054
1,4-Benzothiazine-3(2H)-one, 4-(2-fluorobenzyl)-6-nitro-
CID 573370
N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
CID 2795673
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one
CID 10913833
2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
CID 11109392
2,2-Dimethyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 44347612
6-Nitro-3,4-dihydro-2H-benzo[b][1,4]thiazine
CID 45791601
7-Fluoro-10-methyl-2-nitro-10H-phenothiazine
CID 12726105
N-(3-Nitro-4-phenylsulfanyl-phenyl)-acetamide
CID 68458075
N-(2-((2,4-dinitrophenyl)thio)phenyl)acetamide
CID 86702712

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone (CID 10923470) is 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone is CC(=O)N1CC(C)(C)Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is VKFNVHONHNOJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8(15)13-7-12(2,3)18-11-5-4-9(14(16)17)6-10(11)13/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 266.32 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 10923470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).