3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde

C12H11N3O5 — CID 62116418

IUPAC3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
SMILESCCc1noc(COc2cc(C=O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O5/c1-2-11-13-12(20-14-11)7-19-10-5-8(6-16)3-4-9(10)15(17)18/h3-6H,2,7H2,1H3
InChIKeyCFRFMXFKFGOITJ-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.93
Rot. Bonds6

About 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde (PubChem CID 62116418) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
PubChem CID62116418
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
SMILESCCc1noc(COc2cc(C=O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O5/c1-2-11-13-12(20-14-11)7-19-10-5-8(6-16)3-4-9(10)15(17)18/h3-6H,2,7H2,1H3
InChIKeyCFRFMXFKFGOITJ-UHFFFAOYSA-N
XLogP1.93
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
4-methoxy-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 60721889
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 55041204
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
3,5-dibromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738118
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 28782509

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde (CID 62116418) is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde is CCc1noc(COc2cc(C=O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde?
The InChIKey is CFRFMXFKFGOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-11-13-12(20-14-11)7-19-10-5-8(6-16)3-4-9(10)15(17)18/h3-6H,2,7H2,1H3.
What are the key properties of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde?
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde has a molecular weight of 277.24 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 62116418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).