1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one

C11H20BrNO — CID 80678062

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CBr
InChIInChI=1S/C11H20BrNO/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12/h10H,2-9H2,1H3
InChIKeyDEXTXBZIZALHET-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.95
Rot. Bonds5

About 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one

1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 80678062) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID80678062
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CBr
InChIInChI=1S/C11H20BrNO/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12/h10H,2-9H2,1H3
InChIKeyDEXTXBZIZALHET-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.95
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-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
CID 112748469
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one (CID 80678062) is 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is DEXTXBZIZALHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-2-3-4-7-11(14)13-8-5-6-10(13)9-12/h10H,2-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one?
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 80678062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).