3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine

C11H13Br2NO — CID 130576386

IUPAC3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine
SMILESBrCC1(Cc2ncccc2Br)CCOC1
InChIInChI=1S/C11H13Br2NO/c12-7-11(3-5-15-8-11)6-10-9(13)2-1-4-14-10/h1-2,4H,3,5-8H2
InChIKeyMQNMTDJAERXBCM-UHFFFAOYSA-N
MW335.04 g/mol
LogP3.19
Rot. Bonds3

About 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine

3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine (PubChem CID 130576386) has the molecular formula C11H13Br2NO and a molecular weight of 335.04 g/mol. Its IUPAC name is 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine
PubChem CID130576386
Molecular FormulaC11H13Br2NO
Molecular Weight335.04 g/mol
Exact Mass332.94
IUPAC Name3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine
SMILESBrCC1(Cc2ncccc2Br)CCOC1
InChIInChI=1S/C11H13Br2NO/c12-7-11(3-5-15-8-11)6-10-9(13)2-1-4-14-10/h1-2,4H,3,5-8H2
InChIKeyMQNMTDJAERXBCM-UHFFFAOYSA-N
XLogP3.19
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 53.19
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 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine?
The IUPAC name of 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine (CID 130576386) is 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine.
What is the SMILES notation for 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine?
The canonical SMILES for 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine is BrCC1(Cc2ncccc2Br)CCOC1.
What is the InChIKey of 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine?
The InChIKey is MQNMTDJAERXBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO/c12-7-11(3-5-15-8-11)6-10-9(13)2-1-4-14-10/h1-2,4H,3,5-8H2.
What are the key properties of 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine?
3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine has a molecular weight of 335.04 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[3-(bromomethyl)oxolan-3-yl]methyl]pyridine is sourced from PubChem (CID 130576386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).