1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one

C16H15NO — CID 66417796

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
SMILESO=C(Cc1ccccn1)CC1Cc2ccccc21
InChIInChI=1S/C16H15NO/c18-15(11-14-6-3-4-8-17-14)10-13-9-12-5-1-2-7-16(12)13/h1-8,13H,9-11H2
InChIKeyHPIQWFWQQDGUJF-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.92
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one (PubChem CID 66417796) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
PubChem CID66417796
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
SMILESO=C(Cc1ccccn1)CC1Cc2ccccc21
InChIInChI=1S/C16H15NO/c18-15(11-14-6-3-4-8-17-14)10-13-9-12-5-1-2-7-16(12)13/h1-8,13H,9-11H2
InChIKeyHPIQWFWQQDGUJF-UHFFFAOYSA-N
XLogP2.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one with MolForge

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Related Compounds

1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
CID 105112292
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-2-ylbutan-2-ol
CID 105109974
1-morpholin-3-yl-3-pyridin-2-ylpropan-2-one
CID 116595828
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-2-ylpropan-2-one
CID 116588427
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-quinoxalin-5-ylethanone
CID 105112421
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one (CID 66417796) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one is O=C(Cc1ccccn1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one?
The InChIKey is HPIQWFWQQDGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c18-15(11-14-6-3-4-8-17-14)10-13-9-12-5-1-2-7-16(12)13/h1-8,13H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one has a molecular weight of 237.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 66417796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).