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

C11H12BrNO3 — CID 117460641

IUPAC2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESNCC(=O)c1ccc2c(c1Br)OCCCO2
InChIInChI=1S/C11H12BrNO3/c12-10-7(8(14)6-13)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6,13H2
InChIKeyZOVUNOIOOCRAHU-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.75
Rot. Bonds2

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

2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (PubChem CID 117460641) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
PubChem CID117460641
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESNCC(=O)c1ccc2c(c1Br)OCCCO2
InChIInChI=1S/C11H12BrNO3/c12-10-7(8(14)6-13)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6,13H2
InChIKeyZOVUNOIOOCRAHU-UHFFFAOYSA-N
XLogP1.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117325928
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 117483080
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117458874

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The IUPAC name of 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (CID 117460641) is 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The canonical SMILES for 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is NCC(=O)c1ccc2c(c1Br)OCCCO2.
What is the InChIKey of 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The InChIKey is ZOVUNOIOOCRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-10-7(8(14)6-13)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6,13H2.
What are the key properties of 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone has a molecular weight of 286.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is sourced from PubChem (CID 117460641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).