3-formyl-2-hydroxy-5-nitrobenzoic acid

C8H5NO6 — CID 23423382

IUPAC3-formyl-2-hydroxy-5-nitrobenzoic acid
SMILESO=Cc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIInChI=1S/C8H5NO6/c10-3-4-1-5(9(14)15)2-6(7(4)11)8(12)13/h1-3,11H,(H,12,13)
InChIKeyGQTIAGAYLRMEHQ-UHFFFAOYSA-N
MW211.13 g/mol
LogP0.81
Rot. Bonds3

About 3-formyl-2-hydroxy-5-nitrobenzoic acid

3-formyl-2-hydroxy-5-nitrobenzoic acid (PubChem CID 23423382) has the molecular formula C8H5NO6 and a molecular weight of 211.13 g/mol. Its IUPAC name is 3-formyl-2-hydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-formyl-2-hydroxy-5-nitrobenzoic acid
PubChem CID23423382
Molecular FormulaC8H5NO6
Molecular Weight211.13 g/mol
Exact Mass211.01
IUPAC Name3-formyl-2-hydroxy-5-nitrobenzoic acid
SMILESO=Cc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIInChI=1S/C8H5NO6/c10-3-4-1-5(9(14)15)2-6(7(4)11)8(12)13/h1-3,11H,(H,12,13)
InChIKeyGQTIAGAYLRMEHQ-UHFFFAOYSA-N
XLogP0.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-formyl-2-hydroxy-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-hydroxy-5-nitrobenzoic acid?
The IUPAC name of 3-formyl-2-hydroxy-5-nitrobenzoic acid (CID 23423382) is 3-formyl-2-hydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-formyl-2-hydroxy-5-nitrobenzoic acid?
The canonical SMILES for 3-formyl-2-hydroxy-5-nitrobenzoic acid is O=Cc1cc([N+](=O)[O-])cc(C(=O)O)c1O.
What is the InChIKey of 3-formyl-2-hydroxy-5-nitrobenzoic acid?
The InChIKey is GQTIAGAYLRMEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6/c10-3-4-1-5(9(14)15)2-6(7(4)11)8(12)13/h1-3,11H,(H,12,13).
What are the key properties of 3-formyl-2-hydroxy-5-nitrobenzoic acid?
3-formyl-2-hydroxy-5-nitrobenzoic acid has a molecular weight of 211.13 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-hydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 23423382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).