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

C13H15N3O2 — CID 81424995

IUPAC3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1CCOC1c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C13H15N3O2/c1-8-5-6-17-11(8)13-15-12(16-18-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,14H2,1H3
InChIKeySBCHJVGFNDABCE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.42
Rot. Bonds2

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

3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 81424995) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID81424995
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1CCOC1c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C13H15N3O2/c1-8-5-6-17-11(8)13-15-12(16-18-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,14H2,1H3
InChIKeySBCHJVGFNDABCE-UHFFFAOYSA-N
XLogP2.42
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline (CID 81424995) is 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline is CC1CCOC1c1nc(-c2cccc(N)c2)no1.
What is the InChIKey of 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is SBCHJVGFNDABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-5-6-17-11(8)13-15-12(16-18-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,14H2,1H3.
What are the key properties of 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 245.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 81424995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).