3-nitrobenzoic acid

C7H5NO4 — CID 8497

IUPAC3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChIKeyAFPHTEQTJZKQAQ-UHFFFAOYSA-N
MW167.12 g/mol
LogP1.29
Rot. Bonds2

About 3-nitrobenzoic acid

3-nitrobenzoic acid (PubChem CID 8497) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is 3-nitrobenzoic acid.

Molecular Properties

Compound Name3-nitrobenzoic acid
PubChem CID8497
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChIKeyAFPHTEQTJZKQAQ-UHFFFAOYSA-N
XLogP1.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzoic acid?
The IUPAC name of 3-nitrobenzoic acid (CID 8497) is 3-nitrobenzoic acid.
What is the SMILES notation for 3-nitrobenzoic acid?
The canonical SMILES for 3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzoic acid?
The InChIKey is AFPHTEQTJZKQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10).
What are the key properties of 3-nitrobenzoic acid?
3-nitrobenzoic acid has a molecular weight of 167.12 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzoic acid is sourced from PubChem (CID 8497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).