4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde

C12H12N2O3 — CID 82390441

IUPAC4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde
SMILESCOc1cc(C)c(C)cc1-c1nonc1C=O
InChIInChI=1S/C12H12N2O3/c1-7-4-9(11(16-3)5-8(7)2)12-10(6-15)13-17-14-12/h4-6H,1-3H3
InChIKeyZCGHBOBNKGDKPW-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.17
Rot. Bonds3

About 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde

4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde (PubChem CID 82390441) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde
PubChem CID82390441
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde
SMILESCOc1cc(C)c(C)cc1-c1nonc1C=O
InChIInChI=1S/C12H12N2O3/c1-7-4-9(11(16-3)5-8(7)2)12-10(6-15)13-17-14-12/h4-6H,1-3H3
InChIKeyZCGHBOBNKGDKPW-UHFFFAOYSA-N
XLogP2.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde?
The IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde (CID 82390441) is 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde?
The canonical SMILES for 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde is COc1cc(C)c(C)cc1-c1nonc1C=O.
What is the InChIKey of 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde?
The InChIKey is ZCGHBOBNKGDKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-4-9(11(16-3)5-8(7)2)12-10(6-15)13-17-14-12/h4-6H,1-3H3.
What are the key properties of 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde?
4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde has a molecular weight of 232.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 82390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).