5-propan-2-yl-1,2-oxazole-3-carbaldehyde

C7H9NO2 — CID 14439322

IUPAC5-propan-2-yl-1,2-oxazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)no1
InChIInChI=1S/C7H9NO2/c1-5(2)7-3-6(4-9)8-10-7/h3-5H,1-2H3
InChIKeyBLRJQHGOMRISFN-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.61
Rot. Bonds2

About 5-propan-2-yl-1,2-oxazole-3-carbaldehyde

5-propan-2-yl-1,2-oxazole-3-carbaldehyde (PubChem CID 14439322) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 5-propan-2-yl-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1,2-oxazole-3-carbaldehyde
PubChem CID14439322
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name5-propan-2-yl-1,2-oxazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)no1
InChIInChI=1S/C7H9NO2/c1-5(2)7-3-6(4-9)8-10-7/h3-5H,1-2H3
InChIKeyBLRJQHGOMRISFN-UHFFFAOYSA-N
XLogP1.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.61
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 5-propan-2-yl-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-propan-2-yl-1,2-oxazole-3-carbaldehyde (CID 14439322) is 5-propan-2-yl-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-1,2-oxazole-3-carbaldehyde is CC(C)c1cc(C=O)no1.
What is the InChIKey of 5-propan-2-yl-1,2-oxazole-3-carbaldehyde?
The InChIKey is BLRJQHGOMRISFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(2)7-3-6(4-9)8-10-7/h3-5H,1-2H3.
What are the key properties of 5-propan-2-yl-1,2-oxazole-3-carbaldehyde?
5-propan-2-yl-1,2-oxazole-3-carbaldehyde has a molecular weight of 139.15 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 14439322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).