2-chloro-5-nitrobenzoic acid

C7H4ClNO4 — CID 17287

IUPAC2-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyQUEKGYQTRJVEQC-UHFFFAOYSA-N
MW201.56 g/mol
LogP1.95
Rot. Bonds2

About 2-chloro-5-nitrobenzoic acid

2-chloro-5-nitrobenzoic acid (PubChem CID 17287) has the molecular formula C7H4ClNO4 and a molecular weight of 201.56 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-nitrobenzoic acid
PubChem CID17287
Molecular FormulaC7H4ClNO4
Molecular Weight201.56 g/mol
Exact Mass200.98
IUPAC Name2-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyQUEKGYQTRJVEQC-UHFFFAOYSA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.56
LogP ≤ 51.95
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-chloro-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 2-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-chloro-5-nitrobenzoic acid (CID 17287) is 2-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitrobenzoic acid?
The InChIKey is QUEKGYQTRJVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11).
What are the key properties of 2-chloro-5-nitrobenzoic acid?
2-chloro-5-nitrobenzoic acid has a molecular weight of 201.56 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 17287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).