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

C10H7N3O7S — CID 620367

IUPACmethyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C10H7N3O7S/c1-20-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)21-11/h2-3H,4H2,1H3
InChIKeyJOHWNCWOHRPLAC-UHFFFAOYSA-N
MW313.25 g/mol
LogP1.05
Rot. Bonds4

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

methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 620367) has the molecular formula C10H7N3O7S and a molecular weight of 313.25 g/mol. Its IUPAC name is methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate
PubChem CID620367
Molecular FormulaC10H7N3O7S
Molecular Weight313.25 g/mol
Exact Mass313.00
IUPAC Namemethyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C10H7N3O7S/c1-20-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)21-11/h2-3H,4H2,1H3
InChIKeyJOHWNCWOHRPLAC-UHFFFAOYSA-N
XLogP1.05
TPSA134.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-3-oxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate (CID 620367) is methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate is COC(=O)Cn1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1=O.
What is the InChIKey of methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is JOHWNCWOHRPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O7S/c1-20-8(14)4-11-10(15)9-6(13(18)19)2-5(12(16)17)3-7(9)21-11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate?
methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 313.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dinitro-3-oxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 620367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).