methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate

C10H7N3O8S — CID 5375383

IUPACmethyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C10H7N3O8S/c1-21-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)22(11)20/h2-3H,4H2,1H3
InChIKeyAAVNARWROLCHOP-UHFFFAOYSA-N
MW329.25 g/mol
LogP0.15
Rot. Bonds4

About methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate

methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 5375383) has the molecular formula C10H7N3O8S and a molecular weight of 329.25 g/mol. Its IUPAC name is methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID5375383
Molecular FormulaC10H7N3O8S
Molecular Weight329.25 g/mol
Exact Mass329.00
IUPAC Namemethyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C10H7N3O8S/c1-21-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)22(11)20/h2-3H,4H2,1H3
InChIKeyAAVNARWROLCHOP-UHFFFAOYSA-N
XLogP0.15
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate (CID 5375383) is methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate is COC(=O)CN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O.
What is the InChIKey of methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is AAVNARWROLCHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O8S/c1-21-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)22(11)20/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate?
methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 329.25 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dinitro-1,3-dioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 5375383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).