2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine

C13H13Br2N2O3P — CID 175489670

IUPAC2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine
SMILESCP(=O)(Oc1ccc(CBr)nc1)Oc1ccc(CBr)nc1
InChIInChI=1S/C13H13Br2N2O3P/c1-21(18,19-12-4-2-10(6-14)16-8-12)20-13-5-3-11(7-15)17-9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyNRPHCMYFFQFNRN-UHFFFAOYSA-N
MW436.04 g/mol
LogP4.55
Rot. Bonds6

About 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine

2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine (PubChem CID 175489670) has the molecular formula C13H13Br2N2O3P and a molecular weight of 436.04 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine
PubChem CID175489670
Molecular FormulaC13H13Br2N2O3P
Molecular Weight436.04 g/mol
Exact Mass433.90
IUPAC Name2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine
SMILESCP(=O)(Oc1ccc(CBr)nc1)Oc1ccc(CBr)nc1
InChIInChI=1S/C13H13Br2N2O3P/c1-21(18,19-12-4-2-10(6-14)16-8-12)20-13-5-3-11(7-15)17-9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyNRPHCMYFFQFNRN-UHFFFAOYSA-N
XLogP4.55
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine?
The IUPAC name of 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine (CID 175489670) is 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine.
What is the SMILES notation for 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine?
The canonical SMILES for 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine is CP(=O)(Oc1ccc(CBr)nc1)Oc1ccc(CBr)nc1.
What is the InChIKey of 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine?
The InChIKey is NRPHCMYFFQFNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N2O3P/c1-21(18,19-12-4-2-10(6-14)16-8-12)20-13-5-3-11(7-15)17-9-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine?
2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine has a molecular weight of 436.04 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[[6-(bromomethyl)-3-pyridinyl]oxy-methylphosphoryl]oxypyridine is sourced from PubChem (CID 175489670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).