5-chloro-2-nitrobenzoic acid

C7H4ClNO4 — CID 17286

IUPAC5-chloro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKeyZKUYSJHXBFFGPU-UHFFFAOYSA-N
MW201.56 g/mol
LogP1.95
Rot. Bonds2

About 5-chloro-2-nitrobenzoic acid

5-chloro-2-nitrobenzoic acid (PubChem CID 17286) has the molecular formula C7H4ClNO4 and a molecular weight of 201.56 g/mol. Its IUPAC name is 5-chloro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-chloro-2-nitrobenzoic acid
PubChem CID17286
Molecular FormulaC7H4ClNO4
Molecular Weight201.56 g/mol
Exact Mass200.98
IUPAC Name5-chloro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKeyZKUYSJHXBFFGPU-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'}

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Related Compounds

2-Nitrobenzoic acid
CID 11087
4-Chloro-3-nitrobenzoic acid
CID 7320
2-Amino-4-chlorobenzoic acid
CID 66646
Methyl 5-chloro-2-nitrobenzoate
CID 171018
3-Methyl-2-nitrobenzoic acid
CID 21575
3,5-Dichloroanthranilic acid
CID 76036
2-Chloro-4-nitrobenzoic acid
CID 7448
2-Amino-5-chlorobenzoic acid
CID 12476
2-Chloro-5-nitrobenzoic acid
CID 17287
5-Methyl-2-nitrobenzoic acid
CID 18371
Methyl 4-chloro-2-nitrobenzoate
CID 39135
4-Chloro-2-nitrobenzoic acid
CID 80475

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitrobenzoic acid?
The IUPAC name of 5-chloro-2-nitrobenzoic acid (CID 17286) is 5-chloro-2-nitrobenzoic acid.
What is the SMILES notation for 5-chloro-2-nitrobenzoic acid?
The canonical SMILES for 5-chloro-2-nitrobenzoic acid is O=C(O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitrobenzoic acid?
The InChIKey is ZKUYSJHXBFFGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11).
What are the key properties of 5-chloro-2-nitrobenzoic acid?
5-chloro-2-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 5-chloro-2-nitrobenzoic acid is sourced from PubChem (CID 17286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).