2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde

C11H7Cl2NO2 — CID 122477206

IUPAC2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)nc1C=O
InChIInChI=1S/C11H7Cl2NO2/c1-6-10(5-15)14-11(16-6)7-2-3-8(12)9(13)4-7/h2-5H,1H3
InChIKeyJKCYUBRFBLJFDG-UHFFFAOYSA-N
MW256.09 g/mol
LogP3.77
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde

2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde (PubChem CID 122477206) has the molecular formula C11H7Cl2NO2 and a molecular weight of 256.09 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde
PubChem CID122477206
Molecular FormulaC11H7Cl2NO2
Molecular Weight256.09 g/mol
Exact Mass254.99
IUPAC Name2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)nc1C=O
InChIInChI=1S/C11H7Cl2NO2/c1-6-10(5-15)14-11(16-6)7-2-3-8(12)9(13)4-7/h2-5H,1H3
InChIKeyJKCYUBRFBLJFDG-UHFFFAOYSA-N
XLogP3.77
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde (CID 122477206) is 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde is Cc1oc(-c2ccc(Cl)c(Cl)c2)nc1C=O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The InChIKey is JKCYUBRFBLJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2/c1-6-10(5-15)14-11(16-6)7-2-3-8(12)9(13)4-7/h2-5H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde?
2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde has a molecular weight of 256.09 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 122477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).