2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C12H14BrNO3 — CID 117483080

IUPAC2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCc1c(C(=O)CN)cc(Br)c2c1OCCO2
InChIInChI=1S/C12H14BrNO3/c1-2-7-8(10(15)6-14)5-9(13)12-11(7)16-3-4-17-12/h5H,2-4,6,14H2,1H3
InChIKeyUEOIZNCNLCIBJT-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.92
Rot. Bonds3

About 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 117483080) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID117483080
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCc1c(C(=O)CN)cc(Br)c2c1OCCO2
InChIInChI=1S/C12H14BrNO3/c1-2-7-8(10(15)6-14)5-9(13)12-11(7)16-3-4-17-12/h5H,2-4,6,14H2,1H3
InChIKeyUEOIZNCNLCIBJT-UHFFFAOYSA-N
XLogP1.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 59598541
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117484958
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 117458830
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 117483080) is 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCc1c(C(=O)CN)cc(Br)c2c1OCCO2.
What is the InChIKey of 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is UEOIZNCNLCIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-7-8(10(15)6-14)5-9(13)12-11(7)16-3-4-17-12/h5H,2-4,6,14H2,1H3.
What are the key properties of 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 300.15 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 117483080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).