3-(4-ethoxyphenoxy)-5-nitroaniline

C14H14N2O4 — CID 5123758

IUPAC3-(4-ethoxyphenoxy)-5-nitroaniline
SMILESCCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O4/c1-2-19-12-3-5-13(6-4-12)20-14-8-10(15)7-11(9-14)16(17)18/h3-9H,2,15H2,1H3
InChIKeyRZFOGVXJSLVPBC-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.37
Rot. Bonds5

About 3-(4-ethoxyphenoxy)-5-nitroaniline

3-(4-ethoxyphenoxy)-5-nitroaniline (PubChem CID 5123758) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(4-ethoxyphenoxy)-5-nitroaniline.

Molecular Properties

Compound Name3-(4-ethoxyphenoxy)-5-nitroaniline
PubChem CID5123758
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-(4-ethoxyphenoxy)-5-nitroaniline
SMILESCCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O4/c1-2-19-12-3-5-13(6-4-12)20-14-8-10(15)7-11(9-14)16(17)18/h3-9H,2,15H2,1H3
InChIKeyRZFOGVXJSLVPBC-UHFFFAOYSA-N
XLogP3.37
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-ethoxyphenoxy)-5-nitroaniline?
The IUPAC name of 3-(4-ethoxyphenoxy)-5-nitroaniline (CID 5123758) is 3-(4-ethoxyphenoxy)-5-nitroaniline.
What is the SMILES notation for 3-(4-ethoxyphenoxy)-5-nitroaniline?
The canonical SMILES for 3-(4-ethoxyphenoxy)-5-nitroaniline is CCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-ethoxyphenoxy)-5-nitroaniline?
The InChIKey is RZFOGVXJSLVPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-19-12-3-5-13(6-4-12)20-14-8-10(15)7-11(9-14)16(17)18/h3-9H,2,15H2,1H3.
What are the key properties of 3-(4-ethoxyphenoxy)-5-nitroaniline?
3-(4-ethoxyphenoxy)-5-nitroaniline has a molecular weight of 274.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenoxy)-5-nitroaniline is sourced from PubChem (CID 5123758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).