7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone

C15H18BrNO — CID 80677432

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C15H18BrNO/c16-10-11-5-7-17(8-6-11)15(18)14-9-12-3-1-2-4-13(12)14/h1-4,11,14H,5-10H2
InChIKeyCIUUKRKEZWFRFH-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.96
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone (PubChem CID 80677432) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
PubChem CID80677432
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C15H18BrNO/c16-10-11-5-7-17(8-6-11)15(18)14-9-12-3-1-2-4-13(12)14/h1-4,11,14H,5-10H2
InChIKeyCIUUKRKEZWFRFH-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546555
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 80678666
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
CID 66396669
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[3-methyl-4-(propylamino)piperidin-1-yl]methanone
CID 114498711
[3-(bromomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127697
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66396346
1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95777136
(3-amino-3-ethylazetidin-1-yl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66394637

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone (CID 80677432) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone is O=C(C1Cc2ccccc21)N1CCC(CBr)CC1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone?
The InChIKey is CIUUKRKEZWFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c16-10-11-5-7-17(8-6-11)15(18)14-9-12-3-1-2-4-13(12)14/h1-4,11,14H,5-10H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone has a molecular weight of 308.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80677432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).