5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde

C5H5NO3 — CID 86044311

IUPAC5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1cc(CO)on1
InChIInChI=1S/C5H5NO3/c7-2-4-1-5(3-8)9-6-4/h1-2,8H,3H2
InChIKeyATBNGULVUAYJHH-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.02
Rot. Bonds2

About 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde

5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde (PubChem CID 86044311) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde
PubChem CID86044311
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1cc(CO)on1
InChIInChI=1S/C5H5NO3/c7-2-4-1-5(3-8)9-6-4/h1-2,8H,3H2
InChIKeyATBNGULVUAYJHH-UHFFFAOYSA-N
XLogP-0.02
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde (CID 86044311) is 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde is O=Cc1cc(CO)on1.
What is the InChIKey of 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde?
The InChIKey is ATBNGULVUAYJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c7-2-4-1-5(3-8)9-6-4/h1-2,8H,3H2.
What are the key properties of 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde?
5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde has a molecular weight of 127.10 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 86044311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).