2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone

C10H10BrNO3 — CID 117432571

IUPAC2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
SMILESCc1c(Br)cc2c(c1C(=O)CN)OCO2
InChIInChI=1S/C10H10BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(13)3-12/h2H,3-4,12H2,1H3
InChIKeyWSSCFERLLMDMPG-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.63
Rot. Bonds2

About 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone

2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone (PubChem CID 117432571) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
PubChem CID117432571
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
SMILESCc1c(Br)cc2c(c1C(=O)CN)OCO2
InChIInChI=1S/C10H10BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(13)3-12/h2H,3-4,12H2,1H3
InChIKeyWSSCFERLLMDMPG-UHFFFAOYSA-N
XLogP1.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.63
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
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117437407
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone?
The IUPAC name of 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone (CID 117432571) is 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone is Cc1c(Br)cc2c(c1C(=O)CN)OCO2.
What is the InChIKey of 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone?
The InChIKey is WSSCFERLLMDMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-5-6(11)2-8-10(15-4-14-8)9(5)7(13)3-12/h2H,3-4,12H2,1H3.
What are the key properties of 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone?
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone has a molecular weight of 272.10 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone is sourced from PubChem (CID 117432571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).