1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one

C12H12N2O3 — CID 115078829

IUPAC1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C12H12N2O3/c1-8(15)5-11-13-12(17-14-11)7-9-3-2-4-10(16)6-9/h2-4,6,16H,5,7H2,1H3
InChIKeyLHBDLGUGSAMDMZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.50
Rot. Bonds4

About 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one

1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (PubChem CID 115078829) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
PubChem CID115078829
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C12H12N2O3/c1-8(15)5-11-13-12(17-14-11)7-9-3-2-4-10(16)6-9/h2-4,6,16H,5,7H2,1H3
InChIKeyLHBDLGUGSAMDMZ-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115078870
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65133331
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079073
2-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71970414
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
3-[[5-(2-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 115081504
3-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845617
3-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 79718111
1-(5-ethyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955452
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733802

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (CID 115078829) is 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is CC(=O)Cc1noc(Cc2cccc(O)c2)n1.
What is the InChIKey of 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The InChIKey is LHBDLGUGSAMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(15)5-11-13-12(17-14-11)7-9-3-2-4-10(16)6-9/h2-4,6,16H,5,7H2,1H3.
What are the key properties of 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one has a molecular weight of 232.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is sourced from PubChem (CID 115078829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).