1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one

C10H18BrNO — CID 80668318

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(CBr)C1
InChIInChI=1S/C10H18BrNO/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h9H,2-8H2,1H3
InChIKeyXZQVAGPOEXUAHA-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.42
Rot. Bonds4

About 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one

1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 80668318) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
PubChem CID80668318
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC(CBr)C1
InChIInChI=1S/C10H18BrNO/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h9H,2-8H2,1H3
InChIKeyXZQVAGPOEXUAHA-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.42
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

1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
1-(3-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
CID 114509873
1-[4-(2-methylpropyl)piperidin-1-yl]pentan-1-one
CID 171554697
5-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 107910170
1-[3-(2-bromoethyl)piperidin-1-yl]decan-1-one
CID 80669729
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one (CID 80668318) is 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is XZQVAGPOEXUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h9H,2-8H2,1H3.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one?
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 248.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 80668318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).