4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde

C13H16N2O5 — CID 23117913

IUPAC4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-10-11-1-2-13(12(9-11)15(17)18)20-8-5-14-3-6-19-7-4-14/h1-2,9-10H,3-8H2
InChIKeyZQLAWGOQVIGOSI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.12
Rot. Bonds6

About 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde

4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde (PubChem CID 23117913) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
PubChem CID23117913
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-10-11-1-2-13(12(9-11)15(17)18)20-8-5-14-3-6-19-7-4-14/h1-2,9-10H,3-8H2
InChIKeyZQLAWGOQVIGOSI-UHFFFAOYSA-N
XLogP1.12
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
CID 43319743
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
CID 168991995
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde (CID 23117913) is 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde is O=Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde?
The InChIKey is ZQLAWGOQVIGOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-10-11-1-2-13(12(9-11)15(17)18)20-8-5-14-3-6-19-7-4-14/h1-2,9-10H,3-8H2.
What are the key properties of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde?
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde has a molecular weight of 280.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 23117913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).