azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate

C7H7N3O5S — CID 110209394

IUPACazanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2[O-].[NH4+]
InChIInChI=1S/C7H4N2O5S.H3N/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7;/h1-3H,(H,8,10);1H3
InChIKeyANKKCASFXGTTPZ-UHFFFAOYSA-N
MW245.22 g/mol
LogP-0.22
Rot. Bonds1

About azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate

azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate (PubChem CID 110209394) has the molecular formula C7H7N3O5S and a molecular weight of 245.22 g/mol. Its IUPAC name is azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate.

Molecular Properties

Compound Nameazanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
PubChem CID110209394
Molecular FormulaC7H7N3O5S
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Nameazanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2[O-].[NH4+]
InChIInChI=1S/C7H4N2O5S.H3N/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7;/h1-3H,(H,8,10);1H3
InChIKeyANKKCASFXGTTPZ-UHFFFAOYSA-N
XLogP-0.22
TPSA149.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 5-0.22
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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Related Compounds

3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 97180591
3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 71296428
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
CID 71296474
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22324033
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione
CID 98196473
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5347373

Frequently Asked Questions

What is the IUPAC name of azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate?
The IUPAC name of azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate (CID 110209394) is azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate.
What is the SMILES notation for azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate?
The canonical SMILES for azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2[O-].[NH4+].
What is the InChIKey of azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate?
The InChIKey is ANKKCASFXGTTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O5S.H3N/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7;/h1-3H,(H,8,10);1H3.
What are the key properties of azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate?
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate has a molecular weight of 245.22 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate is sourced from PubChem (CID 110209394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).