2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde

C8H9NO3 — CID 174974265

IUPAC2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde
SMILESCC(C)c1ncoc1C(=O)C=O
InChIInChI=1S/C8H9NO3/c1-5(2)7-8(6(11)3-10)12-4-9-7/h3-5H,1-2H3
InChIKeyIRYNIXKZOXMRIS-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.18
Rot. Bonds3

About 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde

2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde (PubChem CID 174974265) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde
PubChem CID174974265
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde
SMILESCC(C)c1ncoc1C(=O)C=O
InChIInChI=1S/C8H9NO3/c1-5(2)7-8(6(11)3-10)12-4-9-7/h3-5H,1-2H3
InChIKeyIRYNIXKZOXMRIS-UHFFFAOYSA-N
XLogP1.18
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde (CID 174974265) is 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde is CC(C)c1ncoc1C(=O)C=O.
What is the InChIKey of 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde?
The InChIKey is IRYNIXKZOXMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5(2)7-8(6(11)3-10)12-4-9-7/h3-5H,1-2H3.
What are the key properties of 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde?
2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde has a molecular weight of 167.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-propan-2-yl-1,3-oxazol-5-yl)acetaldehyde is sourced from PubChem (CID 174974265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).