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

C13H8N4O5 — CID 2836606

IUPAC4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C13H8N4O5/c18-13(19)7-1-3-8(4-2-7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyZEIZFLAEFWOEKQ-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.57
Rot. Bonds4

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

4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (PubChem CID 2836606) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
PubChem CID2836606
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C13H8N4O5/c18-13(19)7-1-3-8(4-2-7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyZEIZFLAEFWOEKQ-UHFFFAOYSA-N
XLogP2.57
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (CID 2836606) is 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The InChIKey is ZEIZFLAEFWOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-13(19)7-1-3-8(4-2-7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19).
What are the key properties of 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid has a molecular weight of 300.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is sourced from PubChem (CID 2836606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).