2-methyl-4,6-dinitro-1,2-benzothiazol-3-one

C8H5N3O5S — CID 4688459

IUPAC2-methyl-4,6-dinitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C8H5N3O5S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)17-9/h2-3H,1H3
InChIKeyLXOKYXJSSCVEGC-UHFFFAOYSA-N
MW255.21 g/mol
LogP1.42
Rot. Bonds2

About 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one

2-methyl-4,6-dinitro-1,2-benzothiazol-3-one (PubChem CID 4688459) has the molecular formula C8H5N3O5S and a molecular weight of 255.21 g/mol. Its IUPAC name is 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-methyl-4,6-dinitro-1,2-benzothiazol-3-one
PubChem CID4688459
Molecular FormulaC8H5N3O5S
Molecular Weight255.21 g/mol
Exact Mass254.99
IUPAC Name2-methyl-4,6-dinitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C8H5N3O5S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)17-9/h2-3H,1H3
InChIKeyLXOKYXJSSCVEGC-UHFFFAOYSA-N
XLogP1.42
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one (CID 4688459) is 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one is Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O.
What is the InChIKey of 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one?
The InChIKey is LXOKYXJSSCVEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O5S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)17-9/h2-3H,1H3.
What are the key properties of 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one?
2-methyl-4,6-dinitro-1,2-benzothiazol-3-one has a molecular weight of 255.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 4688459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).