4-(2-ethoxyanilino)-3-nitrobenzoic acid

C15H14N2O5 — CID 15996456

IUPAC4-(2-ethoxyanilino)-3-nitrobenzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-2-22-14-6-4-3-5-12(14)16-11-8-7-10(15(18)19)9-13(11)17(20)21/h3-9,16H,2H2,1H3,(H,18,19)
InChIKeyPNYCZIXWKNKHFO-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.44
Rot. Bonds6

About 4-(2-ethoxyanilino)-3-nitrobenzoic acid

4-(2-ethoxyanilino)-3-nitrobenzoic acid (PubChem CID 15996456) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-(2-ethoxyanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-ethoxyanilino)-3-nitrobenzoic acid
PubChem CID15996456
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-(2-ethoxyanilino)-3-nitrobenzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-2-22-14-6-4-3-5-12(14)16-11-8-7-10(15(18)19)9-13(11)17(20)21/h3-9,16H,2H2,1H3,(H,18,19)
InChIKeyPNYCZIXWKNKHFO-UHFFFAOYSA-N
XLogP3.44
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-ethoxyanilino)-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 4-(2-ethoxyanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-ethoxyanilino)-3-nitrobenzoic acid (CID 15996456) is 4-(2-ethoxyanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-ethoxyanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-ethoxyanilino)-3-nitrobenzoic acid is CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxyanilino)-3-nitrobenzoic acid?
The InChIKey is PNYCZIXWKNKHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-2-22-14-6-4-3-5-12(14)16-11-8-7-10(15(18)19)9-13(11)17(20)21/h3-9,16H,2H2,1H3,(H,18,19).
What are the key properties of 4-(2-ethoxyanilino)-3-nitrobenzoic acid?
4-(2-ethoxyanilino)-3-nitrobenzoic acid has a molecular weight of 302.29 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 15996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).