3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid

C13H7N5O7 — CID 2836574

IUPAC3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H7N5O7/c19-13(20)6-2-1-3-7(4-6)14-10-8(17(21)22)5-9(18(23)24)11-12(10)16-25-15-11/h1-5,14H,(H,19,20)
InChIKeyFPSTWHPSUDQVKB-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.48
Rot. Bonds5

About 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid

3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid (PubChem CID 2836574) has the molecular formula C13H7N5O7 and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid
PubChem CID2836574
Molecular FormulaC13H7N5O7
Molecular Weight345.23 g/mol
Exact Mass345.03
IUPAC Name3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H7N5O7/c19-13(20)6-2-1-3-7(4-6)14-10-8(17(21)22)5-9(18(23)24)11-12(10)16-25-15-11/h1-5,14H,(H,19,20)
InChIKeyFPSTWHPSUDQVKB-UHFFFAOYSA-N
XLogP2.48
TPSA174.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
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 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid (CID 2836574) is 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)c1.
What is the InChIKey of 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid?
The InChIKey is FPSTWHPSUDQVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O7/c19-13(20)6-2-1-3-7(4-6)14-10-8(17(21)22)5-9(18(23)24)11-12(10)16-25-15-11/h1-5,14H,(H,19,20).
What are the key properties of 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid?
3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid has a molecular weight of 345.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 2836574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).