3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid

C13H6N6O6 — CID 21234439

IUPAC3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])c3nonc3c3nonc23)c1
InChIInChI=1S/C13H6N6O6/c20-13(21)5-2-1-3-6(4-5)14-10-8-7(15-24-16-8)9-11(18-25-17-9)12(10)19(22)23/h1-4,14H,(H,20,21)
InChIKeyNJOJMFIMDXPYQA-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.11
Rot. Bonds4

About 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid

3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid (PubChem CID 21234439) has the molecular formula C13H6N6O6 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid
PubChem CID21234439
Molecular FormulaC13H6N6O6
Molecular Weight342.23 g/mol
Exact Mass342.03
IUPAC Name3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])c3nonc3c3nonc23)c1
InChIInChI=1S/C13H6N6O6/c20-13(21)5-2-1-3-6(4-5)14-10-8-7(15-24-16-8)9-11(18-25-17-9)12(10)19(22)23/h1-4,14H,(H,20,21)
InChIKeyNJOJMFIMDXPYQA-UHFFFAOYSA-N
XLogP2.11
TPSA170.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid (CID 21234439) is 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])c3nonc3c3nonc23)c1.
What is the InChIKey of 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid?
The InChIKey is NJOJMFIMDXPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N6O6/c20-13(21)5-2-1-3-6(4-5)14-10-8-7(15-24-16-8)9-11(18-25-17-9)12(10)19(22)23/h1-4,14H,(H,20,21).
What are the key properties of 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid?
3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 21234439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).