4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde

C13H13NO2 — CID 115029103

IUPAC4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde
SMILESCC(C)c1coc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H13NO2/c1-9(2)12-8-16-13(14-12)11-5-3-10(7-15)4-6-11/h3-9H,1-2H3
InChIKeyDITXIYYACBFHAT-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde

4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde (PubChem CID 115029103) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde
PubChem CID115029103
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde
SMILESCC(C)c1coc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H13NO2/c1-9(2)12-8-16-13(14-12)11-5-3-10(7-15)4-6-11/h3-9H,1-2H3
InChIKeyDITXIYYACBFHAT-UHFFFAOYSA-N
XLogP3.28
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.28
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 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde?
The IUPAC name of 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde (CID 115029103) is 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde?
The canonical SMILES for 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde is CC(C)c1coc(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde?
The InChIKey is DITXIYYACBFHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(2)12-8-16-13(14-12)11-5-3-10(7-15)4-6-11/h3-9H,1-2H3.
What are the key properties of 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde?
4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde has a molecular weight of 215.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde is sourced from PubChem (CID 115029103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).