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

C12H11N3O5 — CID 47364655

IUPAC2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
SMILESCCc1nc(COc2ccc([N+](=O)[O-])cc2C=O)no1
InChIInChI=1S/C12H11N3O5/c1-2-12-13-11(14-20-12)7-19-10-4-3-9(15(17)18)5-8(10)6-16/h3-6H,2,7H2,1H3
InChIKeyOBLCLZBPVVGCEV-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.93
Rot. Bonds6

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

2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde (PubChem CID 47364655) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
PubChem CID47364655
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
SMILESCCc1nc(COc2ccc([N+](=O)[O-])cc2C=O)no1
InChIInChI=1S/C12H11N3O5/c1-2-12-13-11(14-20-12)7-19-10-4-3-9(15(17)18)5-8(10)6-16/h3-6H,2,7H2,1H3
InChIKeyOBLCLZBPVVGCEV-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-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
CID 66155835
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-decoxy-5-nitrobenzaldehyde
CID 25058968
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde (CID 47364655) is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde is CCc1nc(COc2ccc([N+](=O)[O-])cc2C=O)no1.
What is the InChIKey of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is OBLCLZBPVVGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-12-13-11(14-20-12)7-19-10-4-3-9(15(17)18)5-8(10)6-16/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde?
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-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 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 47364655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).