N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C8H7N3O4S — CID 150387019

IUPACN-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H7N3O4S/c1-9-8-6-3-2-5(11(12)13)4-7(6)16(14,15)10-8/h2-4H,1H3,(H,9,10)
InChIKeyHAXFYBOMBLYQFH-UHFFFAOYSA-N
MW241.23 g/mol
LogP0.26
Rot. Bonds1

About N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 150387019) has the molecular formula C8H7N3O4S and a molecular weight of 241.23 g/mol. Its IUPAC name is N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID150387019
Molecular FormulaC8H7N3O4S
Molecular Weight241.23 g/mol
Exact Mass241.02
IUPAC NameN-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H7N3O4S/c1-9-8-6-3-2-5(11(12)13)4-7(6)16(14,15)10-8/h2-4H,1H3,(H,9,10)
InChIKeyHAXFYBOMBLYQFH-UHFFFAOYSA-N
XLogP0.26
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
CID 135439327
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 135634833
N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
CID 135611278
N-(2-butoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135634827
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135403714
5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 156900796
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
CID 154173193
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]
CID 102189646

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 150387019) is N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is C/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is HAXFYBOMBLYQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4S/c1-9-8-6-3-2-5(11(12)13)4-7(6)16(14,15)10-8/h2-4H,1H3,(H,9,10).
What are the key properties of N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 241.23 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 150387019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).