3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C13H15N3O2 — CID 63345340

IUPAC3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1cccnc1-c1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C13H15N3O2/c1-8(2)10(17)7-11-15-13(16-18-11)12-9(3)5-4-6-14-12/h4-6,8H,7H2,1-3H3
InChIKeyBOSBQPKUJNCQAD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.21
Rot. Bonds4

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

3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63345340) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63345340
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1cccnc1-c1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C13H15N3O2/c1-8(2)10(17)7-11-15-13(16-18-11)12-9(3)5-4-6-14-12/h4-6,8H,7H2,1-3H3
InChIKeyBOSBQPKUJNCQAD-UHFFFAOYSA-N
XLogP2.21
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63345340) is 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one is Cc1cccnc1-c1noc(CC(=O)C(C)C)n1.
What is the InChIKey of 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is BOSBQPKUJNCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)10(17)7-11-15-13(16-18-11)12-9(3)5-4-6-14-12/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 245.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63345340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).