1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine

C11H20BrNO — CID 65004744

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
SMILESBrCC1(CN2CCCC2)CCOCC1
InChIInChI=1S/C11H20BrNO/c12-9-11(3-7-14-8-4-11)10-13-5-1-2-6-13/h1-10H2
InChIKeyNFBXARPJZBVKES-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.27
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine

1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine (PubChem CID 65004744) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
PubChem CID65004744
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
SMILESBrCC1(CN2CCCC2)CCOCC1
InChIInChI=1S/C11H20BrNO/c12-9-11(3-7-14-8-4-11)10-13-5-1-2-6-13/h1-10H2
InChIKeyNFBXARPJZBVKES-UHFFFAOYSA-N
XLogP2.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine (CID 65004744) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine is BrCC1(CN2CCCC2)CCOCC1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine?
The InChIKey is NFBXARPJZBVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c12-9-11(3-7-14-8-4-11)10-13-5-1-2-6-13/h1-10H2.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine?
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine has a molecular weight of 262.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine is sourced from PubChem (CID 65004744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).