2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone

C11H12BrNO4 — CID 117486137

IUPAC2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
SMILESNCC(=O)c1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H12BrNO4/c12-6-4-8-11(17-3-1-2-16-8)9(10(6)15)7(14)5-13/h4,15H,1-3,5,13H2
InChIKeyDDCYMZYNUNYTQA-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.46
Rot. Bonds2

About 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone

2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone (PubChem CID 117486137) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
PubChem CID117486137
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
SMILESNCC(=O)c1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H12BrNO4/c12-6-4-8-11(17-3-1-2-16-8)9(10(6)15)7(14)5-13/h4,15H,1-3,5,13H2
InChIKeyDDCYMZYNUNYTQA-UHFFFAOYSA-N
XLogP1.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 136995197
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone?
The IUPAC name of 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone (CID 117486137) is 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone.
What is the SMILES notation for 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone?
The canonical SMILES for 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone is NCC(=O)c1c(O)c(Br)cc2c1OCCCO2.
What is the InChIKey of 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone?
The InChIKey is DDCYMZYNUNYTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-6-4-8-11(17-3-1-2-16-8)9(10(6)15)7(14)5-13/h4,15H,1-3,5,13H2.
What are the key properties of 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone?
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone has a molecular weight of 302.12 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone is sourced from PubChem (CID 117486137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).