5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde

C5H6ClNO2 — CID 174840967

IUPAC5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde
SMILESCC1OC(Cl)=CN1C=O
InChIInChI=1S/C5H6ClNO2/c1-4-7(3-8)2-5(6)9-4/h2-4H,1H3
InChIKeyHNDQUTIECPAYJJ-UHFFFAOYSA-N
MW147.56 g/mol
LogP0.86
Rot. Bonds1

About 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde

5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde (PubChem CID 174840967) has the molecular formula C5H6ClNO2 and a molecular weight of 147.56 g/mol. Its IUPAC name is 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde
PubChem CID174840967
Molecular FormulaC5H6ClNO2
Molecular Weight147.56 g/mol
Exact Mass147.01
IUPAC Name5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde
SMILESCC1OC(Cl)=CN1C=O
InChIInChI=1S/C5H6ClNO2/c1-4-7(3-8)2-5(6)9-4/h2-4H,1H3
InChIKeyHNDQUTIECPAYJJ-UHFFFAOYSA-N
XLogP0.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde?
The IUPAC name of 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde (CID 174840967) is 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde?
The canonical SMILES for 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde is CC1OC(Cl)=CN1C=O.
What is the InChIKey of 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde?
The InChIKey is HNDQUTIECPAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO2/c1-4-7(3-8)2-5(6)9-4/h2-4H,1H3.
What are the key properties of 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde?
5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde has a molecular weight of 147.56 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-2H-1,3-oxazole-3-carbaldehyde is sourced from PubChem (CID 174840967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).