3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one

C11H12ClNO3 — CID 117356145

IUPAC3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
SMILESNCCC(=O)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C11H12ClNO3/c12-8-1-2-10-7(5-15-6-16-10)11(8)9(14)3-4-13/h1-2H,3-6,13H2
InChIKeyQEQTZQAWJNIWMV-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.74
Rot. Bonds3

About 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one

3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one (PubChem CID 117356145) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
PubChem CID117356145
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
SMILESNCCC(=O)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C11H12ClNO3/c12-8-1-2-10-7(5-15-6-16-10)11(8)9(14)3-4-13/h1-2H,3-6,13H2
InChIKeyQEQTZQAWJNIWMV-UHFFFAOYSA-N
XLogP1.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
3-amino-1-(5-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propan-1-one
CID 117295672
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
1-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-2-(methylamino)ethanone
CID 117324410
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564
5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117452053
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
CID 84709288

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one (CID 117356145) is 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one is NCCC(=O)c1c(Cl)ccc2c1COCO2.
What is the InChIKey of 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one?
The InChIKey is QEQTZQAWJNIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-8-1-2-10-7(5-15-6-16-10)11(8)9(14)3-4-13/h1-2H,3-6,13H2.
What are the key properties of 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one?
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one has a molecular weight of 241.67 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one is sourced from PubChem (CID 117356145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).