3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one

C10H10BrNO4 — CID 117464671

IUPAC3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
SMILESNCCC(=O)c1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C10H10BrNO4/c11-5-3-7-10(16-4-15-7)8(9(5)14)6(13)1-2-12/h3,14H,1-2,4,12H2
InChIKeyIVJHUMBWVPDFNB-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.41
Rot. Bonds3

About 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one

3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one (PubChem CID 117464671) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
PubChem CID117464671
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
SMILESNCCC(=O)c1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C10H10BrNO4/c11-5-3-7-10(16-4-15-7)8(9(5)14)6(13)1-2-12/h3,14H,1-2,4,12H2
InChIKeyIVJHUMBWVPDFNB-UHFFFAOYSA-N
XLogP1.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291
3-amino-1-(5-bromo-2-fluoro-6-hydroxy-3-methylphenyl)propan-1-one
CID 84810800
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
3-amino-1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)propan-1-one
CID 117432655
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one (CID 117464671) is 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one is NCCC(=O)c1c(O)c(Br)cc2c1OCO2.
What is the InChIKey of 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one?
The InChIKey is IVJHUMBWVPDFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-5-3-7-10(16-4-15-7)8(9(5)14)6(13)1-2-12/h3,14H,1-2,4,12H2.
What are the key properties of 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one?
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one has a molecular weight of 288.10 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one is sourced from PubChem (CID 117464671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).