4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine

C11H7BrN2O3 — CID 66321186

IUPAC4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
SMILESBrc1cncnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H7BrN2O3/c12-8-4-13-5-14-11(8)17-7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2
InChIKeyFITOXBITJRHBHO-UHFFFAOYSA-N
MW295.09 g/mol
LogP2.76
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine

4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine (PubChem CID 66321186) has the molecular formula C11H7BrN2O3 and a molecular weight of 295.09 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
PubChem CID66321186
Molecular FormulaC11H7BrN2O3
Molecular Weight295.09 g/mol
Exact Mass293.96
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
SMILESBrc1cncnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H7BrN2O3/c12-8-4-13-5-14-11(8)17-7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2
InChIKeyFITOXBITJRHBHO-UHFFFAOYSA-N
XLogP2.76
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine (CID 66321186) is 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine is Brc1cncnc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine?
The InChIKey is FITOXBITJRHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3/c12-8-4-13-5-14-11(8)17-7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine?
4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine has a molecular weight of 295.09 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine is sourced from PubChem (CID 66321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).