4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H13N3O2 — CID 65331224

IUPAC4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCO3)no2)cc1
InChIInChI=1S/C12H13N3O2/c13-9-5-3-8(4-6-9)12-14-11(15-17-12)10-2-1-7-16-10/h3-6,10H,1-2,7,13H2
InChIKeyBDYMDAJLEPPZIU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds2

About 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65331224) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65331224
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCO3)no2)cc1
InChIInChI=1S/C12H13N3O2/c13-9-5-3-8(4-6-9)12-14-11(15-17-12)10-2-1-7-16-10/h3-6,10H,1-2,7,13H2
InChIKeyBDYMDAJLEPPZIU-UHFFFAOYSA-N
XLogP2.17
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65331106
2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 65331281
2-[2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65331514
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904136
3-(oxolan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559126
2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]thiophene-3-carbonitrile
CID 104677302
5-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991756
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057819
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501
4-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008191

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65331224) is 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CCCO3)no2)cc1.
What is the InChIKey of 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BDYMDAJLEPPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-9-5-3-8(4-6-9)12-14-11(15-17-12)10-2-1-7-16-10/h3-6,10H,1-2,7,13H2.
What are the key properties of 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 231.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65331224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).