3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one

C12H10N2O3 — CID 117060179

IUPAC3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one
SMILESC#CCn1c(-c2ccc(OC)cc2)noc1=O
InChIInChI=1S/C12H10N2O3/c1-3-8-14-11(13-17-12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7H,8H2,2H3
InChIKeyDJYGTFLUKWFMKV-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.15
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one

3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one (PubChem CID 117060179) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one
PubChem CID117060179
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one
SMILESC#CCn1c(-c2ccc(OC)cc2)noc1=O
InChIInChI=1S/C12H10N2O3/c1-3-8-14-11(13-17-12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7H,8H2,2H3
InChIKeyDJYGTFLUKWFMKV-UHFFFAOYSA-N
XLogP1.15
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one
CID 142232333
6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
CID 82099856
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
CID 3228083
3-(4-methoxyphenyl)-5-prop-2-ynylsulfanyl-1,2,4-oxadiazole
CID 21403835
N-[(3-methoxyphenyl)methyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
CID 49153048
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189
3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one
CID 51107885
4-(2-fluoroethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 71871872
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 47087536
3-methoxy-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 10352930
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one (CID 117060179) is 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one is C#CCn1c(-c2ccc(OC)cc2)noc1=O.
What is the InChIKey of 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one?
The InChIKey is DJYGTFLUKWFMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-3-8-14-11(13-17-12(14)15)9-4-6-10(16-2)7-5-9/h1,4-7H,8H2,2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one?
3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one has a molecular weight of 230.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 117060179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).