3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one

C15H19NO — CID 116680722

IUPAC3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
SMILESCC(C(=O)CC1Cc2ccccc21)C1CNC1
InChIInChI=1S/C15H19NO/c1-10(13-8-16-9-13)15(17)7-12-6-11-4-2-3-5-14(11)12/h2-5,10,12-13,16H,6-9H2,1H3
InChIKeyHAHROIOEJUDQDM-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.14
Rot. Bonds4

About 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one

3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one (PubChem CID 116680722) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
PubChem CID116680722
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
SMILESCC(C(=O)CC1Cc2ccccc21)C1CNC1
InChIInChI=1S/C15H19NO/c1-10(13-8-16-9-13)15(17)7-12-6-11-4-2-3-5-14(11)12/h2-5,10,12-13,16H,6-9H2,1H3
InChIKeyHAHROIOEJUDQDM-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
CID 116680628
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The IUPAC name of 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one (CID 116680722) is 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The canonical SMILES for 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one is CC(C(=O)CC1Cc2ccccc21)C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The InChIKey is HAHROIOEJUDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10(13-8-16-9-13)15(17)7-12-6-11-4-2-3-5-14(11)12/h2-5,10,12-13,16H,6-9H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one has a molecular weight of 229.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one is sourced from PubChem (CID 116680722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).