4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde

C16H19N3O6 — CID 123434333

IUPAC4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCOCCOCCn2ccnc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c20-13-14-1-3-15(4-2-14)25-12-11-24-10-9-23-8-7-18-6-5-17-16(18)19(21)22/h1-6,13H,7-12H2
InChIKeyYRPYIOQLQBCHQC-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.72
Rot. Bonds12

About 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde

4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde (PubChem CID 123434333) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde
PubChem CID123434333
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCOCCOCCn2ccnc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c20-13-14-1-3-15(4-2-14)25-12-11-24-10-9-23-8-7-18-6-5-17-16(18)19(21)22/h1-6,13H,7-12H2
InChIKeyYRPYIOQLQBCHQC-UHFFFAOYSA-N
XLogP1.72
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde 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-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde (CID 123434333) is 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde is O=Cc1ccc(OCCOCCOCCn2ccnc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde?
The InChIKey is YRPYIOQLQBCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c20-13-14-1-3-15(4-2-14)25-12-11-24-10-9-23-8-7-18-6-5-17-16(18)19(21)22/h1-6,13H,7-12H2.
What are the key properties of 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde?
4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde has a molecular weight of 349.34 g/mol, XLogP of 1.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 123434333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).