4-(chloromethyl)-1,2-oxazole-5-carbaldehyde

C5H4ClNO2 — CID 82417745

IUPAC4-(chloromethyl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1oncc1CCl
InChIInChI=1S/C5H4ClNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2
InChIKeyWDUNANQXHHIFQN-UHFFFAOYSA-N
MW145.55 g/mol
LogP1.23
Rot. Bonds2

About 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde

4-(chloromethyl)-1,2-oxazole-5-carbaldehyde (PubChem CID 82417745) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-1,2-oxazole-5-carbaldehyde
PubChem CID82417745
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Name4-(chloromethyl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1oncc1CCl
InChIInChI=1S/C5H4ClNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2
InChIKeyWDUNANQXHHIFQN-UHFFFAOYSA-N
XLogP1.23
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde (CID 82417745) is 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde is O=Cc1oncc1CCl.
What is the InChIKey of 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde?
The InChIKey is WDUNANQXHHIFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2.
What are the key properties of 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde?
4-(chloromethyl)-1,2-oxazole-5-carbaldehyde has a molecular weight of 145.55 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 82417745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).