3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde

C11H10N2O2 — CID 63771150

IUPAC3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESCc1ccccc1Cc1noc(C=O)n1
InChIInChI=1S/C11H10N2O2/c1-8-4-2-3-5-9(8)6-10-12-11(7-14)15-13-10/h2-5,7H,6H2,1H3
InChIKeyPWIIZAAFKBOCNN-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.78
Rot. Bonds3

About 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde

3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 63771150) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID63771150
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESCc1ccccc1Cc1noc(C=O)n1
InChIInChI=1S/C11H10N2O2/c1-8-4-2-3-5-9(8)6-10-12-11(7-14)15-13-10/h2-5,7H,6H2,1H3
InChIKeyPWIIZAAFKBOCNN-UHFFFAOYSA-N
XLogP1.78
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 63770981
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55201821
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811636
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350963

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde (CID 63771150) is 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde is Cc1ccccc1Cc1noc(C=O)n1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is PWIIZAAFKBOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8-4-2-3-5-9(8)6-10-12-11(7-14)15-13-10/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 63771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).