2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

C10H10ClNO4 — CID 84704016

IUPAC2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESNCC(=O)c1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C10H10ClNO4/c11-8-9(14)5(6(13)4-12)3-7-10(8)16-2-1-15-7/h3,14H,1-2,4,12H2
InChIKeyCPUNEEMWNOFZRL-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.96
Rot. Bonds2

About 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 84704016) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID84704016
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESNCC(=O)c1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C10H10ClNO4/c11-8-9(14)5(6(13)4-12)3-7-10(8)16-2-1-15-7/h3,14H,1-2,4,12H2
InChIKeyCPUNEEMWNOFZRL-UHFFFAOYSA-N
XLogP0.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
7-[1-(aminomethyl)cyclopentyl]-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456191
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropane-1-carboxylic acid
CID 117429567
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone
CID 117486127
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 84704016) is 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is NCC(=O)c1cc2c(c(Cl)c1O)OCCO2.
What is the InChIKey of 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is CPUNEEMWNOFZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-8-9(14)5(6(13)4-12)3-7-10(8)16-2-1-15-7/h3,14H,1-2,4,12H2.
What are the key properties of 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 243.65 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 84704016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).