1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one

C13H24BrNO — CID 114801413

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C13H24BrNO/c1-2-3-4-5-6-13(16)15-10-8-12(11-15)7-9-14/h12H,2-11H2,1H3
InChIKeyUBXSKKHUUZDOGL-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.59
Rot. Bonds7

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one

1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one (PubChem CID 114801413) has the molecular formula C13H24BrNO and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
PubChem CID114801413
Molecular FormulaC13H24BrNO
Molecular Weight290.25 g/mol
Exact Mass289.10
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C13H24BrNO/c1-2-3-4-5-6-13(16)15-10-8-12(11-15)7-9-14/h12H,2-11H2,1H3
InChIKeyUBXSKKHUUZDOGL-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.59
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-[3-(2-bromoethyl)piperidin-1-yl]decan-1-one
CID 80669729
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
CID 80668318
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
CID 177193987
5-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 107910170
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one (CID 114801413) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one?
The InChIKey is UBXSKKHUUZDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO/c1-2-3-4-5-6-13(16)15-10-8-12(11-15)7-9-14/h12H,2-11H2,1H3.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one has a molecular weight of 290.25 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 114801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).