1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one

C11H18BrNO — CID 107909874

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one
SMILESO=C(CCCCBr)N1CC2CCC1C2
InChIInChI=1S/C11H18BrNO/c12-6-2-1-3-11(14)13-8-9-4-5-10(13)7-9/h9-10H,1-8H2
InChIKeyYTCPTMHVEYTOBQ-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one

1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one (PubChem CID 107909874) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one
PubChem CID107909874
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one
SMILESO=C(CCCCBr)N1CC2CCC1C2
InChIInChI=1S/C11H18BrNO/c12-6-2-1-3-11(14)13-8-9-4-5-10(13)7-9/h9-10H,1-8H2
InChIKeyYTCPTMHVEYTOBQ-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Azabicyclo[2.2.1]heptan-2-yl)-3-bromo-2,2-dimethylpropan-1-one
CID 57634353
1-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-methylpropan-1-one
CID 58170160
1-(2-Azabicyclo[2.2.1]heptan-2-yl)-3,3-dimethylbutan-1-one
CID 59610099
1-(2-Azabicyclo[2.2.1]heptan-2-yl)butan-1-one
CID 61072704
1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-1-one
CID 118084504
1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one
CID 134258540
1-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbutan-1-one
CID 144773466
[(2S)-2-(bromomethyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 28348235
1-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-bromo-3-methylbutan-1-one
CID 61559368
1-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-bromobutan-1-one
CID 62855807
1-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-bromoethanone
CID 63679158
3-Bromo-1-(1-cyclopentylethyl)piperidin-2-one
CID 64236431

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one (CID 107909874) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one is O=C(CCCCBr)N1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one?
The InChIKey is YTCPTMHVEYTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO/c12-6-2-1-3-11(14)13-8-9-4-5-10(13)7-9/h9-10H,1-8H2.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one has a molecular weight of 260.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromopentan-1-one is sourced from PubChem (CID 107909874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).