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

C8H7N3O3S — CID 601796

IUPAC4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc(N)c2c1=O
InChIInChI=1S/C8H7N3O3S/c1-10-8(12)7-5(9)2-4(11(13)14)3-6(7)15-10/h2-3H,9H2,1H3
InChIKeyNPGYOWCXPWOGQQ-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.09
Rot. Bonds1

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

4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one (PubChem CID 601796) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one
PubChem CID601796
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc(N)c2c1=O
InChIInChI=1S/C8H7N3O3S/c1-10-8(12)7-5(9)2-4(11(13)14)3-6(7)15-10/h2-3H,9H2,1H3
InChIKeyNPGYOWCXPWOGQQ-UHFFFAOYSA-N
XLogP1.09
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one (CID 601796) is 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one is Cn1sc2cc([N+](=O)[O-])cc(N)c2c1=O.
What is the InChIKey of 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The InChIKey is NPGYOWCXPWOGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c1-10-8(12)7-5(9)2-4(11(13)14)3-6(7)15-10/h2-3H,9H2,1H3.
What are the key properties of 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one?
4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one has a molecular weight of 225.23 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-6-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).