2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

C13H7N4O5- — CID 7060284

IUPAC2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)/p-1
InChIKeyOQGYGSMIHWVJIQ-UHFFFAOYSA-M
MW299.22 g/mol
LogP1.24
Rot. Bonds4

About 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (PubChem CID 7060284) has the molecular formula C13H7N4O5- and a molecular weight of 299.22 g/mol. Its IUPAC name is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.

Molecular Properties

Compound Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
PubChem CID7060284
Molecular FormulaC13H7N4O5-
Molecular Weight299.22 g/mol
Exact Mass299.04
IUPAC Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)/p-1
InChIKeyOQGYGSMIHWVJIQ-UHFFFAOYSA-M
XLogP1.24
TPSA134.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (CID 7060284) is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.
What is the SMILES notation for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The canonical SMILES for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is O=C([O-])c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The InChIKey is OQGYGSMIHWVJIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)/p-1.
What are the key properties of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate has a molecular weight of 299.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is sourced from PubChem (CID 7060284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).