3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C15H16N2O2 — CID 65404693

IUPAC3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCc3ccccc32)no1
InChIInChI=1S/C15H16N2O2/c1-9(10(2)18)15-16-14(17-19-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8H2,1-2H3
InChIKeyPERXPAHBDLSNJH-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.84
Rot. Bonds3

About 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65404693) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65404693
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCc3ccccc32)no1
InChIInChI=1S/C15H16N2O2/c1-9(10(2)18)15-16-14(17-19-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8H2,1-2H3
InChIKeyPERXPAHBDLSNJH-UHFFFAOYSA-N
XLogP2.84
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

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Related Compounds

3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500568
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404496
3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65405863
(1R)-1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899514
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 65408598
2-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109279
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901605
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55174707
N-methyl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350528
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64986127
3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350305
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900106

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65404693) is 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(C2CCc3ccccc32)no1.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is PERXPAHBDLSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9(10(2)18)15-16-14(17-19-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 256.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65404693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).