2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde

C12H12N2O4 — CID 22915000

IUPAC2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
SMILESCOc1cc(OC)c(-c2nc(C)no2)cc1C=O
InChIInChI=1S/C12H12N2O4/c1-7-13-12(18-14-7)9-4-8(6-15)10(16-2)5-11(9)17-3/h4-6H,1-3H3
InChIKeyMDEIVNDMDBOQLY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.87
Rot. Bonds4

About 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde

2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde (PubChem CID 22915000) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
PubChem CID22915000
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
SMILESCOc1cc(OC)c(-c2nc(C)no2)cc1C=O
InChIInChI=1S/C12H12N2O4/c1-7-13-12(18-14-7)9-4-8(6-15)10(16-2)5-11(9)17-3/h4-6H,1-3H3
InChIKeyMDEIVNDMDBOQLY-UHFFFAOYSA-N
XLogP1.87
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 112571736
5-(4,6-dimethoxy-3-pyridinyl)-2,4-dimethoxybenzaldehyde
CID 150908364
3-(2,4-dimethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527886
5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
CID 82410218
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate
CID 155633061
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
N-cyclohexyl-4-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747629
2-bromo-6-methoxy-1-benzofuran-5-carbaldehyde
CID 83919931
3-(4-methoxyphenyl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 912387
3-pyridin-2-yl-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 912385
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde?
The IUPAC name of 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde (CID 22915000) is 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde.
What is the SMILES notation for 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde?
The canonical SMILES for 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde is COc1cc(OC)c(-c2nc(C)no2)cc1C=O.
What is the InChIKey of 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde?
The InChIKey is MDEIVNDMDBOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-13-12(18-14-7)9-4-8(6-15)10(16-2)5-11(9)17-3/h4-6H,1-3H3.
What are the key properties of 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde?
2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde has a molecular weight of 248.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde is sourced from PubChem (CID 22915000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).