3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol

C12H13N3O2 — CID 114016052

IUPAC3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESC=CCNCc1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C12H13N3O2/c1-2-6-13-8-11-14-12(15-17-11)9-4-3-5-10(16)7-9/h2-5,7,13,16H,1,6,8H2
InChIKeyOXIDDVJNWYYILW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.72
Rot. Bonds5

About 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol

3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 114016052) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID114016052
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESC=CCNCc1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C12H13N3O2/c1-2-6-13-8-11-14-12(15-17-11)9-4-3-5-10(16)7-9/h2-5,7,13,16H,1,6,8H2
InChIKeyOXIDDVJNWYYILW-UHFFFAOYSA-N
XLogP1.72
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
3-[5-[(4-hydroxyanilino)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921255
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
2-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 107922223
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
3-[5-(2-aminoethoxymethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103822428
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
3-fluoro-N-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropane-1-sulfonamide
CID 154803213
3-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62503643
3-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 113310677
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656
N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 113398106

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol (CID 114016052) is 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol is C=CCNCc1nc(-c2cccc(O)c2)no1.
What is the InChIKey of 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is OXIDDVJNWYYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-6-13-8-11-14-12(15-17-11)9-4-3-5-10(16)7-9/h2-5,7,13,16H,1,6,8H2.
What are the key properties of 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol?
3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 231.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 114016052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).