1-ethoxy-4-nitrobenzene

C8H9NO3 — CID 7495

IUPAC1-ethoxy-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
InChIKeyNWPKEYHUZKMWKJ-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.99
Rot. Bonds3

About 1-ethoxy-4-nitrobenzene

1-ethoxy-4-nitrobenzene (PubChem CID 7495) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-ethoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-ethoxy-4-nitrobenzene
PubChem CID7495
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1-ethoxy-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
InChIKeyNWPKEYHUZKMWKJ-UHFFFAOYSA-N
XLogP1.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
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'}

Analyze 1-ethoxy-4-nitrobenzene 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 1-ethoxy-4-nitrobenzene?
The IUPAC name of 1-ethoxy-4-nitrobenzene (CID 7495) is 1-ethoxy-4-nitrobenzene.
What is the SMILES notation for 1-ethoxy-4-nitrobenzene?
The canonical SMILES for 1-ethoxy-4-nitrobenzene is CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethoxy-4-nitrobenzene?
The InChIKey is NWPKEYHUZKMWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 1-ethoxy-4-nitrobenzene?
1-ethoxy-4-nitrobenzene has a molecular weight of 167.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-nitrobenzene is sourced from PubChem (CID 7495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).