4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde

C15H13NO5 — CID 5018629

IUPAC4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c17-11-12-1-5-14(6-2-12)20-9-10-21-15-7-3-13(4-8-15)16(18)19/h1-8,11H,9-10H2
InChIKeyNFDZWENZYDYNES-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.87
Rot. Bonds7

About 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde

4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (PubChem CID 5018629) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
PubChem CID5018629
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c17-11-12-1-5-14(6-2-12)20-9-10-21-15-7-3-13(4-8-15)16(18)19/h1-8,11H,9-10H2
InChIKeyNFDZWENZYDYNES-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The IUPAC name of 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (CID 5018629) is 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde is O=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The InChIKey is NFDZWENZYDYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-11-12-1-5-14(6-2-12)20-9-10-21-15-7-3-13(4-8-15)16(18)19/h1-8,11H,9-10H2.
What are the key properties of 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 5018629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).