QKV

(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol

Created:2011-02-02
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count36
Aromatic Bond Count6
2D diagram of QKV

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Chemical Component Summary

Name(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
Systematic Name (OpenEye OEToolkits)(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanol
FormulaC13 H16 Br N O3
Molecular Weight314.175
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
SMILESCACTVS3.370OCN1CCC2(CC1)OCc3cc(Br)ccc3O2
SMILESOpenEye OEToolkits1.7.0c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO
Canonical SMILESCACTVS3.370 OCN1CCC2(CC1)OCc3cc(Br)ccc3O2
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO
InChIInChI1.03 InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
InChIKeyInChI1.03 VLYIBJZWDPQNBB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53320284