2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

C15H13NO5 — CID 28880484

IUPAC2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1
InChIInChI=1S/C15H13NO5/c1-20-14-5-2-11(3-6-14)10-21-15-7-4-13(16(18)19)8-12(15)9-17/h2-9H,10H2,1H3
InChIKeyWLKHBYSXCCEFEI-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.99
Rot. Bonds6

About 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (PubChem CID 28880484) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
PubChem CID28880484
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1
InChIInChI=1S/C15H13NO5/c1-20-14-5-2-11(3-6-14)10-21-15-7-4-13(16(18)19)8-12(15)9-17/h2-9H,10H2,1H3
InChIKeyWLKHBYSXCCEFEI-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
CID 154661760
CID 154661760

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (CID 28880484) is 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is COc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is WLKHBYSXCCEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-14-5-2-11(3-6-14)10-21-15-7-4-13(16(18)19)8-12(15)9-17/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 28880484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).