4-ethoxy-3-nitrobenzoic acid

C9H9NO5 — CID 679478

IUPAC4-ethoxy-3-nitrobenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGZHXYRWGRKIXEJ-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.69
Rot. Bonds4

About 4-ethoxy-3-nitrobenzoic acid

4-ethoxy-3-nitrobenzoic acid (PubChem CID 679478) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 4-ethoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-nitrobenzoic acid
PubChem CID679478
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name4-ethoxy-3-nitrobenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGZHXYRWGRKIXEJ-UHFFFAOYSA-N
XLogP1.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-ethoxy-3-nitrobenzoic acid?
The IUPAC name of 4-ethoxy-3-nitrobenzoic acid (CID 679478) is 4-ethoxy-3-nitrobenzoic acid.
What is the SMILES notation for 4-ethoxy-3-nitrobenzoic acid?
The canonical SMILES for 4-ethoxy-3-nitrobenzoic acid is CCOc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitrobenzoic acid?
The InChIKey is GZHXYRWGRKIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 4-ethoxy-3-nitrobenzoic acid?
4-ethoxy-3-nitrobenzoic acid has a molecular weight of 211.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitrobenzoic acid is sourced from PubChem (CID 679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).