3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde

C11H9NO2 — CID 82362900

IUPAC3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCc1ccc(-c2nocc2C=O)cc1
InChIInChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-10(6-13)7-14-12-11/h2-7H,1H3
InChIKeyJLTPIWYAOYXKSL-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.46
Rot. Bonds2

About 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde

3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 82362900) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde
PubChem CID82362900
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCc1ccc(-c2nocc2C=O)cc1
InChIInChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-10(6-13)7-14-12-11/h2-7H,1H3
InChIKeyJLTPIWYAOYXKSL-UHFFFAOYSA-N
XLogP2.46
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde (CID 82362900) is 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde is Cc1ccc(-c2nocc2C=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is JLTPIWYAOYXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-10(6-13)7-14-12-11/h2-7H,1H3.
What are the key properties of 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde?
3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 187.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 82362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).