3-(2-hydroxy-3-nitrophenyl)benzoic acid

C13H9NO5 — CID 22505712

IUPAC3-(2-hydroxy-3-nitrophenyl)benzoic acid
SMILESO=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
InChIKeyJCFPSTQCDAZKJN-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.67
Rot. Bonds3

About 3-(2-hydroxy-3-nitrophenyl)benzoic acid

3-(2-hydroxy-3-nitrophenyl)benzoic acid (PubChem CID 22505712) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-(2-hydroxy-3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-nitrophenyl)benzoic acid
PubChem CID22505712
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name3-(2-hydroxy-3-nitrophenyl)benzoic acid
SMILESO=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
InChIKeyJCFPSTQCDAZKJN-UHFFFAOYSA-N
XLogP2.67
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxy-3-nitrophenyl)benzoic acid?
The IUPAC name of 3-(2-hydroxy-3-nitrophenyl)benzoic acid (CID 22505712) is 3-(2-hydroxy-3-nitrophenyl)benzoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-nitrophenyl)benzoic acid?
The canonical SMILES for 3-(2-hydroxy-3-nitrophenyl)benzoic acid is O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 3-(2-hydroxy-3-nitrophenyl)benzoic acid?
The InChIKey is JCFPSTQCDAZKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17).
What are the key properties of 3-(2-hydroxy-3-nitrophenyl)benzoic acid?
3-(2-hydroxy-3-nitrophenyl)benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-nitrophenyl)benzoic acid is sourced from PubChem (CID 22505712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).