3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

C12H12N2O3 — CID 123374561

IUPAC3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCCC(O)c1nc(-c2cccc(C=O)c2)no1
InChIInChI=1S/C12H12N2O3/c1-2-10(16)12-13-11(14-17-12)9-5-3-4-8(6-9)7-15/h3-7,10,16H,2H2,1H3
InChIKeyHWJKFTZXRQTQMJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.99
Rot. Bonds4

About 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 123374561) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID123374561
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCCC(O)c1nc(-c2cccc(C=O)c2)no1
InChIInChI=1S/C12H12N2O3/c1-2-10(16)12-13-11(14-17-12)9-5-3-4-8(6-9)7-15/h3-7,10,16H,2H2,1H3
InChIKeyHWJKFTZXRQTQMJ-UHFFFAOYSA-N
XLogP1.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 7060547
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 158020415
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
2-amino-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167316
3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 168864527
3-pyrimidin-2-ylbenzaldehyde
CID 22630818
3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzaldehyde;2-methyl-5-pyridin-4-yl-1,3,4-oxadiazole;propane
CID 145064927
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346032
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561813
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947822
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029174
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 123374561) is 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde is CCC(O)c1nc(-c2cccc(C=O)c2)no1.
What is the InChIKey of 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is HWJKFTZXRQTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-10(16)12-13-11(14-17-12)9-5-3-4-8(6-9)7-15/h3-7,10,16H,2H2,1H3.
What are the key properties of 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 123374561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).