1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one

C16H18BrNO — CID 73168765

IUPAC1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2C=CCC1CC2
InChIInChI=1S/C16H18BrNO/c17-15-7-2-1-4-12(15)8-11-16(19)18-13-5-3-6-14(18)10-9-13/h1-5,7,13-14H,6,8-11H2
InChIKeyBLKUZEISUROIKD-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.70
Rot. Bonds3

About 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one

1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one (PubChem CID 73168765) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one
PubChem CID73168765
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2C=CCC1CC2
InChIInChI=1S/C16H18BrNO/c17-15-7-2-1-4-12(15)8-11-16(19)18-13-5-3-6-14(18)10-9-13/h1-5,7,13-14H,6,8-11H2
InChIKeyBLKUZEISUROIKD-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810967
2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
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(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060126
(3R,3aR,7aS)-2-benzyl-3-(2-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060137
(3R,3aR,7aS)-2-benzyl-3-(3-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060138
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877999
2-(4-bromophenyl)-N-cyclohexyl-N-ethylacetamide
CID 884873
(3R,3aR,7aR)-2-benzyl-3-(2-bromophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060135
(3R,3aR,7aS)-2-benzyl-3-(2-bromophenyl)-6-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 17756917
(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
CID 53301217
(2-Bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61041646
3,8-Diazabicyclo(3.2.1)octane, 3-(2-bromo-3-phenylallyl)-8-propionyl-
CID 6433296

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one (CID 73168765) is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one is O=C(CCc1ccccc1Br)N1C2C=CCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one?
The InChIKey is BLKUZEISUROIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-15-7-2-1-4-12(15)8-11-16(19)18-13-5-3-6-14(18)10-9-13/h1-5,7,13-14H,6,8-11H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one?
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one has a molecular weight of 320.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one is sourced from PubChem (CID 73168765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).