2,5-dichloro-3-nitrobenzoic acid

C7H3Cl2NO4 — CID 6951

IUPAC2,5-dichloro-3-nitrobenzoic acid
SMILESO=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKeyAUAXYMOBWXOEQD-UHFFFAOYSA-N
MW236.01 g/mol
LogP2.60
Rot. Bonds2

About 2,5-dichloro-3-nitrobenzoic acid

2,5-dichloro-3-nitrobenzoic acid (PubChem CID 6951) has the molecular formula C7H3Cl2NO4 and a molecular weight of 236.01 g/mol. Its IUPAC name is 2,5-dichloro-3-nitrobenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-nitrobenzoic acid
PubChem CID6951
Molecular FormulaC7H3Cl2NO4
Molecular Weight236.01 g/mol
Exact Mass234.94
IUPAC Name2,5-dichloro-3-nitrobenzoic acid
SMILESO=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKeyAUAXYMOBWXOEQD-UHFFFAOYSA-N
XLogP2.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 52.60
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 2,5-dichloro-3-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 2,5-dichloro-3-nitrobenzoic acid?
The IUPAC name of 2,5-dichloro-3-nitrobenzoic acid (CID 6951) is 2,5-dichloro-3-nitrobenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-nitrobenzoic acid?
The canonical SMILES for 2,5-dichloro-3-nitrobenzoic acid is O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2,5-dichloro-3-nitrobenzoic acid?
The InChIKey is AUAXYMOBWXOEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12).
What are the key properties of 2,5-dichloro-3-nitrobenzoic acid?
2,5-dichloro-3-nitrobenzoic acid has a molecular weight of 236.01 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-nitrobenzoic acid is sourced from PubChem (CID 6951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).