4-amino-6-nitro-1,2-benzothiazol-3-one

C7H5N3O3S — CID 611117

IUPAC4-amino-6-nitro-1,2-benzothiazol-3-one
SMILESNc1cc([N+](=O)[O-])cc2s[nH]c(=O)c12
InChIInChI=1S/C7H5N3O3S/c8-4-1-3(10(12)13)2-5-6(4)7(11)9-14-5/h1-2H,8H2,(H,9,11)
InChIKeyHJYCTHSRLHMUAX-UHFFFAOYSA-N
MW211.20 g/mol
LogP1.08
Rot. Bonds1

About 4-amino-6-nitro-1,2-benzothiazol-3-one

4-amino-6-nitro-1,2-benzothiazol-3-one (PubChem CID 611117) has the molecular formula C7H5N3O3S and a molecular weight of 211.20 g/mol. Its IUPAC name is 4-amino-6-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-amino-6-nitro-1,2-benzothiazol-3-one
PubChem CID611117
Molecular FormulaC7H5N3O3S
Molecular Weight211.20 g/mol
Exact Mass211.01
IUPAC Name4-amino-6-nitro-1,2-benzothiazol-3-one
SMILESNc1cc([N+](=O)[O-])cc2s[nH]c(=O)c12
InChIInChI=1S/C7H5N3O3S/c8-4-1-3(10(12)13)2-5-6(4)7(11)9-14-5/h1-2H,8H2,(H,9,11)
InChIKeyHJYCTHSRLHMUAX-UHFFFAOYSA-N
XLogP1.08
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-6-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 4-amino-6-nitro-1,2-benzothiazol-3-one (CID 611117) is 4-amino-6-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-amino-6-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 4-amino-6-nitro-1,2-benzothiazol-3-one is Nc1cc([N+](=O)[O-])cc2s[nH]c(=O)c12.
What is the InChIKey of 4-amino-6-nitro-1,2-benzothiazol-3-one?
The InChIKey is HJYCTHSRLHMUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3S/c8-4-1-3(10(12)13)2-5-6(4)7(11)9-14-5/h1-2H,8H2,(H,9,11).
What are the key properties of 4-amino-6-nitro-1,2-benzothiazol-3-one?
4-amino-6-nitro-1,2-benzothiazol-3-one has a molecular weight of 211.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 611117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).