3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde

C13H13Cl2NO2 — CID 89275470

IUPAC3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
SMILESCC(C)C1ON=C(c2c(Cl)cccc2Cl)C1C=O
InChIInChI=1S/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-8,13H,1-2H3
InChIKeyKTNSYFYREXTTII-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.57
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde

3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde (PubChem CID 89275470) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
PubChem CID89275470
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
SMILESCC(C)C1ON=C(c2c(Cl)cccc2Cl)C1C=O
InChIInChI=1S/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-8,13H,1-2H3
InChIKeyKTNSYFYREXTTII-UHFFFAOYSA-N
XLogP3.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.57
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 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde (CID 89275470) is 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde is CC(C)C1ON=C(c2c(Cl)cccc2Cl)C1C=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde?
The InChIKey is KTNSYFYREXTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-8,13H,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde?
3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde has a molecular weight of 286.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 89275470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).