3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide

C14H10N2O6S — CID 2841116

IUPAC3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccccc1OC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10N2O6S/c1-21-11-4-2-3-5-12(11)22-14-10-7-6-9(16(17)18)8-13(10)23(19,20)15-14/h2-8H,1H3
InChIKeyNOYAEGUGWRTKSL-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.13
Rot. Bonds3

About 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide

3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide (PubChem CID 2841116) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
PubChem CID2841116
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESCOc1ccccc1OC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10N2O6S/c1-21-11-4-2-3-5-12(11)22-14-10-7-6-9(16(17)18)8-13(10)23(19,20)15-14/h2-8H,1H3
InChIKeyNOYAEGUGWRTKSL-UHFFFAOYSA-N
XLogP2.13
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.13
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

3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 71296428
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5347373
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide (CID 2841116) is 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide is COc1ccccc1OC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is NOYAEGUGWRTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S/c1-21-11-4-2-3-5-12(11)22-14-10-7-6-9(16(17)18)8-13(10)23(19,20)15-14/h2-8H,1H3.
What are the key properties of 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide?
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 334.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 2841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).