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

C11H12ClNO4 — CID 117397512

IUPAC2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCOc1c(C(=O)CN)cc2c(c1Cl)OCCO2
InChIInChI=1S/C11H12ClNO4/c1-15-10-6(7(14)5-13)4-8-11(9(10)12)17-3-2-16-8/h4H,2-3,5,13H2,1H3
InChIKeyNNRINHNAILJNCF-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.26
Rot. Bonds3

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

2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 117397512) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID117397512
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCOc1c(C(=O)CN)cc2c(c1Cl)OCCO2
InChIInChI=1S/C11H12ClNO4/c1-15-10-6(7(14)5-13)4-8-11(9(10)12)17-3-2-16-8/h4H,2-3,5,13H2,1H3
InChIKeyNNRINHNAILJNCF-UHFFFAOYSA-N
XLogP1.26
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71069129
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 117397512) is 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is COc1c(C(=O)CN)cc2c(c1Cl)OCCO2.
What is the InChIKey of 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is NNRINHNAILJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-15-10-6(7(14)5-13)4-8-11(9(10)12)17-3-2-16-8/h4H,2-3,5,13H2,1H3.
What are the key properties of 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 257.67 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 117397512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).