(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol

C13H11BrN2O3 — CID 63970261

IUPAC(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
SMILESOC(c1cc(Br)c2c(c1)OCCO2)c1cnccn1
InChIInChI=1S/C13H11BrN2O3/c14-9-5-8(6-11-13(9)19-4-3-18-11)12(17)10-7-15-1-2-16-10/h1-2,5-7,12,17H,3-4H2
InChIKeyDVCAYHDVDLKNRH-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.09
Rot. Bonds2

About (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol (PubChem CID 63970261) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
PubChem CID63970261
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
SMILESOC(c1cc(Br)c2c(c1)OCCO2)c1cnccn1
InChIInChI=1S/C13H11BrN2O3/c14-9-5-8(6-11-13(9)19-4-3-18-11)12(17)10-7-15-1-2-16-10/h1-2,5-7,12,17H,3-4H2
InChIKeyDVCAYHDVDLKNRH-UHFFFAOYSA-N
XLogP2.09
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
CID 115373693
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825201
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
CID 63976688
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
CID 106651072
(4-bromophenyl)-pyrazin-2-ylmethanol
CID 63970462
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol?
The IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol (CID 63970261) is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol is OC(c1cc(Br)c2c(c1)OCCO2)c1cnccn1.
What is the InChIKey of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol?
The InChIKey is DVCAYHDVDLKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-9-5-8(6-11-13(9)19-4-3-18-11)12(17)10-7-15-1-2-16-10/h1-2,5-7,12,17H,3-4H2.
What are the key properties of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol?
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol has a molecular weight of 323.15 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol is sourced from PubChem (CID 63970261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).