3-(2-chlorophenyl)-5-nitrobenzoic acid

C13H8ClNO4 — CID 53225811

IUPAC3-(2-chlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)8-5-9(13(16)17)7-10(6-8)15(18)19/h1-7H,(H,16,17)
InChIKeyWAMMLAPDEKHRHL-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.61
Rot. Bonds3

About 3-(2-chlorophenyl)-5-nitrobenzoic acid

3-(2-chlorophenyl)-5-nitrobenzoic acid (PubChem CID 53225811) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-nitrobenzoic acid
PubChem CID53225811
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name3-(2-chlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)8-5-9(13(16)17)7-10(6-8)15(18)19/h1-7H,(H,16,17)
InChIKeyWAMMLAPDEKHRHL-UHFFFAOYSA-N
XLogP3.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-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-(2-chlorophenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2-chlorophenyl)-5-nitrobenzoic acid (CID 53225811) is 3-(2-chlorophenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-5-nitrobenzoic acid is O=C(O)c1cc(-c2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-nitrobenzoic acid?
The InChIKey is WAMMLAPDEKHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-12-4-2-1-3-11(12)8-5-9(13(16)17)7-10(6-8)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-(2-chlorophenyl)-5-nitrobenzoic acid?
3-(2-chlorophenyl)-5-nitrobenzoic acid has a molecular weight of 277.66 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53225811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).