4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one

C9H12N2O2 — CID 63346459

IUPAC4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)CCc1nc(C2CC2)no1
InChIInChI=1S/C9H12N2O2/c1-6(12)2-5-8-10-9(11-13-8)7-3-4-7/h7H,2-5H2,1H3
InChIKeyZMBAGKBNXXDQHX-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.47
Rot. Bonds4

About 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one

4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 63346459) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID63346459
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)CCc1nc(C2CC2)no1
InChIInChI=1S/C9H12N2O2/c1-6(12)2-5-8-10-9(11-13-8)7-3-4-7/h7H,2-5H2,1H3
InChIKeyZMBAGKBNXXDQHX-UHFFFAOYSA-N
XLogP1.47
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65412635
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65390677
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65333430
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166211937
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 65406908
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethanethiol
CID 170202003
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,2-dimethylpropylsulfonyl)propanamide
CID 99812784
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 63346459) is 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(=O)CCc1nc(C2CC2)no1.
What is the InChIKey of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is ZMBAGKBNXXDQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(12)2-5-8-10-9(11-13-8)7-3-4-7/h7H,2-5H2,1H3.
What are the key properties of 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one?
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 180.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 63346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).