5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde

C13H13ClN2O3 — CID 61497406

IUPAC5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
SMILESCC(C)c1nc(COc2ccc(Cl)cc2C=O)no1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)13-15-12(16-19-13)7-18-11-4-3-10(14)5-9(11)6-17/h3-6,8H,7H2,1-2H3
InChIKeyYMIIUCWQXQEQFE-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.24
Rot. Bonds5

About 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde

5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde (PubChem CID 61497406) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
PubChem CID61497406
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
SMILESCC(C)c1nc(COc2ccc(Cl)cc2C=O)no1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)13-15-12(16-19-13)7-18-11-4-3-10(14)5-9(11)6-17/h3-6,8H,7H2,1-2H3
InChIKeyYMIIUCWQXQEQFE-UHFFFAOYSA-N
XLogP3.24
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 61497487
5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62699555
3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911303
methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 71920338
3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82910957
5-chloro-2-[(2,6-dimethyl-4-pyridinyl)methoxy]benzaldehyde;ethane
CID 142322438
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 114320296
2-[5-fluoro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107700457
5-bromo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82916766
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalen-2-ol
CID 61497370
1-[5-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-2-amine
CID 63325984

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde (CID 61497406) is 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde is CC(C)c1nc(COc2ccc(Cl)cc2C=O)no1.
What is the InChIKey of 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde?
The InChIKey is YMIIUCWQXQEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(2)13-15-12(16-19-13)7-18-11-4-3-10(14)5-9(11)6-17/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde?
5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde has a molecular weight of 280.71 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 61497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).