2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid

C13H8N2O7S — CID 11544568

IUPAC2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O
InChIInChI=1S/C13H8N2O7S/c16-10(17)6-14-13(18)12-9(23(14,21)22)5-4-7-2-1-3-8(11(7)12)15(19)20/h1-5H,6H2,(H,16,17)
InChIKeyBDGULYBVFQFDLL-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.98
Rot. Bonds3

About 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid

2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid (PubChem CID 11544568) has the molecular formula C13H8N2O7S and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
PubChem CID11544568
Molecular FormulaC13H8N2O7S
Molecular Weight336.28 g/mol
Exact Mass336.01
IUPAC Name2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O
InChIInChI=1S/C13H8N2O7S/c16-10(17)6-14-13(18)12-9(23(14,21)22)5-4-7-2-1-3-8(11(7)12)15(19)20/h1-5H,6H2,(H,16,17)
InChIKeyBDGULYBVFQFDLL-UHFFFAOYSA-N
XLogP0.98
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid (CID 11544568) is 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid is O=C(O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O.
What is the InChIKey of 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The InChIKey is BDGULYBVFQFDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O7S/c16-10(17)6-14-13(18)12-9(23(14,21)22)5-4-7-2-1-3-8(11(7)12)15(19)20/h1-5H,6H2,(H,16,17).
What are the key properties of 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid has a molecular weight of 336.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 11544568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).