2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde

C11H10N2O3 — CID 115079231

IUPAC2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCOc1cccc(-c2nc(CC=O)no2)c1
InChIInChI=1S/C11H10N2O3/c1-15-9-4-2-3-8(7-9)11-12-10(5-6-14)13-16-11/h2-4,6-7H,5H2,1H3
InChIKeyKNPIDEVNYIEHGI-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.49
Rot. Bonds4

About 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde

2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (PubChem CID 115079231) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
PubChem CID115079231
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCOc1cccc(-c2nc(CC=O)no2)c1
InChIInChI=1S/C11H10N2O3/c1-15-9-4-2-3-8(7-9)11-12-10(5-6-14)13-16-11/h2-4,6-7H,5H2,1H3
InChIKeyKNPIDEVNYIEHGI-UHFFFAOYSA-N
XLogP1.49
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133778
2-[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]acetaldehyde
CID 115087128
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfonamide
CID 50823114
5-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221826
1-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326230
5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706529
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-[(3-methoxyphenoxy)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42880243
2-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 137002860
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (CID 115079231) is 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is COc1cccc(-c2nc(CC=O)no2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The InChIKey is KNPIDEVNYIEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-15-9-4-2-3-8(7-9)11-12-10(5-6-14)13-16-11/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde has a molecular weight of 218.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is sourced from PubChem (CID 115079231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).