3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde

C11H13NO6 — CID 62114322

IUPAC3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCOCCO)c1
InChIInChI=1S/C11H13NO6/c13-3-4-17-5-6-18-11-7-9(8-14)1-2-10(11)12(15)16/h1-2,7-8,13H,3-6H2
InChIKeyBAEUEXPGZUCLTO-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.80
Rot. Bonds8

About 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde

3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde (PubChem CID 62114322) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
PubChem CID62114322
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCOCCO)c1
InChIInChI=1S/C11H13NO6/c13-3-4-17-5-6-18-11-7-9(8-14)1-2-10(11)12(15)16/h1-2,7-8,13H,3-6H2
InChIKeyBAEUEXPGZUCLTO-UHFFFAOYSA-N
XLogP0.80
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
3-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)benzaldehyde
CID 14942293
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
3-nitro-4-propoxybenzaldehyde
CID 28690176
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde (CID 62114322) is 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCCOCCO)c1.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde?
The InChIKey is BAEUEXPGZUCLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c13-3-4-17-5-6-18-11-7-9(8-14)1-2-10(11)12(15)16/h1-2,7-8,13H,3-6H2.
What are the key properties of 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde?
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde has a molecular weight of 255.23 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 62114322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).