2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde

C9H7NO3 — CID 22405549

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde
SMILESO=CCn1c(=O)oc2ccccc21
InChIInChI=1S/C9H7NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
InChIKeyWQBHOOOBGMMTRI-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.79
Rot. Bonds2

About 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde

2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde (PubChem CID 22405549) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde
PubChem CID22405549
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde
SMILESO=CCn1c(=O)oc2ccccc21
InChIInChI=1S/C9H7NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
InChIKeyWQBHOOOBGMMTRI-UHFFFAOYSA-N
XLogP0.79
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde (CID 22405549) is 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde is O=CCn1c(=O)oc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde?
The InChIKey is WQBHOOOBGMMTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde?
2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde is sourced from PubChem (CID 22405549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).