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

C15H13NO5 — CID 578365

IUPAC2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c17-11-12-3-1-2-4-15(12)21-10-9-20-14-7-5-13(6-8-14)16(18)19/h1-8,11H,9-10H2
InChIKeyLTDCPGJYBBEHIM-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.87
Rot. Bonds7

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

2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (PubChem CID 578365) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
PubChem CID578365
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c17-11-12-3-1-2-4-15(12)21-10-9-20-14-7-5-13(6-8-14)16(18)19/h1-8,11H,9-10H2
InChIKeyLTDCPGJYBBEHIM-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 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The IUPAC name of 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (CID 578365) is 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde is O=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The InChIKey is LTDCPGJYBBEHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-11-12-3-1-2-4-15(12)21-10-9-20-14-7-5-13(6-8-14)16(18)19/h1-8,11H,9-10H2.
What are the key properties of 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
2-[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 2-[2-(4-nitrophenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 578365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).