1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone

C13H15BrN2O — CID 170420738

IUPAC1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone
SMILESCC(=O)N1CC2CN(c3cccc(Br)c3)CC21
InChIInChI=1S/C13H15BrN2O/c1-9(17)16-7-10-6-15(8-13(10)16)12-4-2-3-11(14)5-12/h2-5,10,13H,6-8H2,1H3
InChIKeyKJRPJFOZEAWQOH-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.12
Rot. Bonds1

About 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone

1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone (PubChem CID 170420738) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone
PubChem CID170420738
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone
SMILESCC(=O)N1CC2CN(c3cccc(Br)c3)CC21
InChIInChI=1S/C13H15BrN2O/c1-9(17)16-7-10-6-15(8-13(10)16)12-4-2-3-11(14)5-12/h2-5,10,13H,6-8H2,1H3
InChIKeyKJRPJFOZEAWQOH-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-bromophenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170087706
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CID 146646153
1-(3-bromophenyl)azetidin-3-amine
CID 117002846
3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83981669
1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 130363403
5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610219
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-(3-bromophenyl)-4-tert-butylpiperazine
CID 68819490
[4-(3-bromophenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 170459085
1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022889
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone?
The IUPAC name of 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone (CID 170420738) is 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone.
What is the SMILES notation for 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone?
The canonical SMILES for 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone is CC(=O)N1CC2CN(c3cccc(Br)c3)CC21.
What is the InChIKey of 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone?
The InChIKey is KJRPJFOZEAWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(17)16-7-10-6-15(8-13(10)16)12-4-2-3-11(14)5-12/h2-5,10,13H,6-8H2,1H3.
What are the key properties of 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone?
1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone has a molecular weight of 295.18 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone is sourced from PubChem (CID 170420738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).