3-nitro-2-phenyldiazenyloxybenzoic acid

C13H9N3O5 — CID 68720554

IUPAC3-nitro-2-phenyldiazenyloxybenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1O/N=N/c1ccccc1
InChIInChI=1S/C13H9N3O5/c17-13(18)10-7-4-8-11(16(19)20)12(10)21-15-14-9-5-2-1-3-6-9/h1-8H,(H,17,18)/b15-14+
InChIKeyWQQIXBPJZPSOQR-CCEZHUSRSA-N
MW287.23 g/mol
LogP3.37
Rot. Bonds5

About 3-nitro-2-phenyldiazenyloxybenzoic acid

3-nitro-2-phenyldiazenyloxybenzoic acid (PubChem CID 68720554) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-nitro-2-phenyldiazenyloxybenzoic acid.

Molecular Properties

Compound Name3-nitro-2-phenyldiazenyloxybenzoic acid
PubChem CID68720554
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name3-nitro-2-phenyldiazenyloxybenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1O/N=N/c1ccccc1
InChIInChI=1S/C13H9N3O5/c17-13(18)10-7-4-8-11(16(19)20)12(10)21-15-14-9-5-2-1-3-6-9/h1-8H,(H,17,18)/b15-14+
InChIKeyWQQIXBPJZPSOQR-CCEZHUSRSA-N
XLogP3.37
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 70569621

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-phenyldiazenyloxybenzoic acid?
The IUPAC name of 3-nitro-2-phenyldiazenyloxybenzoic acid (CID 68720554) is 3-nitro-2-phenyldiazenyloxybenzoic acid.
What is the SMILES notation for 3-nitro-2-phenyldiazenyloxybenzoic acid?
The canonical SMILES for 3-nitro-2-phenyldiazenyloxybenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1O/N=N/c1ccccc1.
What is the InChIKey of 3-nitro-2-phenyldiazenyloxybenzoic acid?
The InChIKey is WQQIXBPJZPSOQR-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13(18)10-7-4-8-11(16(19)20)12(10)21-15-14-9-5-2-1-3-6-9/h1-8H,(H,17,18)/b15-14+.
What are the key properties of 3-nitro-2-phenyldiazenyloxybenzoic acid?
3-nitro-2-phenyldiazenyloxybenzoic acid has a molecular weight of 287.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-phenyldiazenyloxybenzoic acid is sourced from PubChem (CID 68720554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).