5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

C11H12BrNO3 — CID 84813480

IUPAC5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNC1(c2c(O)c(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C11H12BrNO3/c12-6-5-7-10(16-4-3-15-7)8(9(6)14)11(13)1-2-11/h5,14H,1-4,13H2
InChIKeyQUXQKIWYNJCDNC-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.87
Rot. Bonds1

About 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 84813480) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID84813480
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNC1(c2c(O)c(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C11H12BrNO3/c12-6-5-7-10(16-4-3-15-7)8(9(6)14)11(13)1-2-11/h5,14H,1-4,13H2
InChIKeyQUXQKIWYNJCDNC-UHFFFAOYSA-N
XLogP1.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84815902
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
1-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117392155
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117293465
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117350341
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (CID 84813480) is 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is NC1(c2c(O)c(Br)cc3c2OCCO3)CC1.
What is the InChIKey of 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is QUXQKIWYNJCDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-6-5-7-10(16-4-3-15-7)8(9(6)14)11(13)1-2-11/h5,14H,1-4,13H2.
What are the key properties of 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 286.12 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminocyclopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 84813480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).