4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde

C11H8N2O5 — CID 55041204

IUPAC4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2ccno2)c1
InChIInChI=1S/C11H8N2O5/c14-6-8-1-2-10(13(15)16)11(5-8)17-7-9-3-4-12-18-9/h1-6H,7H2
InChIKeyITSYZBINFAFSFQ-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.97
Rot. Bonds5

About 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde

4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde (PubChem CID 55041204) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
PubChem CID55041204
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2ccno2)c1
InChIInChI=1S/C11H8N2O5/c14-6-8-1-2-10(13(15)16)11(5-8)17-7-9-3-4-12-18-9/h1-6H,7H2
InChIKeyITSYZBINFAFSFQ-UHFFFAOYSA-N
XLogP1.97
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.97
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

3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
CID 62115360
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 28838332
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The IUPAC name of 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde (CID 55041204) is 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde.
What is the SMILES notation for 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The canonical SMILES for 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCc2ccno2)c1.
What is the InChIKey of 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The InChIKey is ITSYZBINFAFSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-6-8-1-2-10(13(15)16)11(5-8)17-7-9-3-4-12-18-9/h1-6H,7H2.
What are the key properties of 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde has a molecular weight of 248.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde is sourced from PubChem (CID 55041204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).