3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde

C18H16N2O9 — CID 102336547

IUPAC3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCOCCOc2cc(C=O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O9/c21-11-13-1-3-15(19(23)24)17(9-13)28-7-5-27-6-8-29-18-10-14(12-22)2-4-16(18)20(25)26/h1-4,9-12H,5-8H2
InChIKeyBSNPDKGBOCMRNF-UHFFFAOYSA-N
MW404.33 g/mol
LogP2.60
Rot. Bonds12

About 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde

3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde (PubChem CID 102336547) has the molecular formula C18H16N2O9 and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
PubChem CID102336547
Molecular FormulaC18H16N2O9
Molecular Weight404.33 g/mol
Exact Mass404.09
IUPAC Name3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCCOCCOc2cc(C=O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O9/c21-11-13-1-3-15(19(23)24)17(9-13)28-7-5-27-6-8-29-18-10-14(12-22)2-4-16(18)20(25)26/h1-4,9-12H,5-8H2
InChIKeyBSNPDKGBOCMRNF-UHFFFAOYSA-N
XLogP2.60
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
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
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde (CID 102336547) is 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCCOCCOc2cc(C=O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde?
The InChIKey is BSNPDKGBOCMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O9/c21-11-13-1-3-15(19(23)24)17(9-13)28-7-5-27-6-8-29-18-10-14(12-22)2-4-16(18)20(25)26/h1-4,9-12H,5-8H2.
What are the key properties of 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde?
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde has a molecular weight of 404.33 g/mol, XLogP of 2.60, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 102336547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).