4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol

C11H12BrNO3 — CID 117460692

IUPAC4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
SMILESOc1c(C2CCNC2)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO3/c12-9-10(14)7(6-1-2-13-4-6)3-8-11(9)16-5-15-8/h3,6,13-14H,1-2,4-5H2
InChIKeyUSKZDSOORPPFNV-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.96
Rot. Bonds1

About 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol

4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol (PubChem CID 117460692) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
PubChem CID117460692
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
SMILESOc1c(C2CCNC2)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO3/c12-9-10(14)7(6-1-2-13-4-6)3-8-11(9)16-5-15-8/h3,6,13-14H,1-2,4-5H2
InChIKeyUSKZDSOORPPFNV-UHFFFAOYSA-N
XLogP1.96
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117483149
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117456993
5-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117315855
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-bromo-6-pyrrolidin-3-ylbenzene-1,2-diol
CID 117398339
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387252
3-(7-bromo-1,3-benzodioxol-4-yl)piperidine
CID 117456883
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
CID 117480079
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
4-(6-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117342505

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol?
The IUPAC name of 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol (CID 117460692) is 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol is Oc1c(C2CCNC2)cc2c(c1Br)OCO2.
What is the InChIKey of 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol?
The InChIKey is USKZDSOORPPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-10(14)7(6-1-2-13-4-6)3-8-11(9)16-5-15-8/h3,6,13-14H,1-2,4-5H2.
What are the key properties of 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol?
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol has a molecular weight of 286.13 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117460692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).