5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol

C12H14BrNO3 — CID 117483149

IUPAC5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1c(C2CCNC2)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H14BrNO3/c13-10-11(15)8(7-1-2-14-6-7)5-9-12(10)17-4-3-16-9/h5,7,14-15H,1-4,6H2
InChIKeyBKLAUYCWWIEIJY-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.00
Rot. Bonds1

About 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol

5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117483149) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117483149
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1c(C2CCNC2)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H14BrNO3/c13-10-11(15)8(7-1-2-14-6-7)5-9-12(10)17-4-3-16-9/h5,7,14-15H,1-4,6H2
InChIKeyBKLAUYCWWIEIJY-UHFFFAOYSA-N
XLogP2.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692
5-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117315855
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117452508
3-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
CID 117381283
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
CID 117480079
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol
CID 117398339
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117499204
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117346620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117483149) is 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1c(C2CCNC2)cc2c(c1Br)OCCO2.
What is the InChIKey of 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is BKLAUYCWWIEIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-11(15)8(7-1-2-14-6-7)5-9-12(10)17-4-3-16-9/h5,7,14-15H,1-4,6H2.
What are the key properties of 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol?
5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 300.15 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117483149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).