2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone

C10H10BrNO3 — CID 84713144

IUPAC2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
SMILESCc1c(C(=O)CN)cc(Br)c2c1OCO2
InChIInChI=1S/C10H10BrNO3/c1-5-6(8(13)3-12)2-7(11)10-9(5)14-4-15-10/h2H,3-4,12H2,1H3
InChIKeyWDMVJRQHNSXVSY-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.63
Rot. Bonds2

About 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone

2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone (PubChem CID 84713144) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
PubChem CID84713144
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
SMILESCc1c(C(=O)CN)cc(Br)c2c1OCO2
InChIInChI=1S/C10H10BrNO3/c1-5-6(8(13)3-12)2-7(11)10-9(5)14-4-15-10/h2H,3-4,12H2,1H3
InChIKeyWDMVJRQHNSXVSY-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-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 117483080
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
CID 117464654
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 117458830
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
2-amino-1-(4-bromo-2,3-dimethylphenyl)ethanone
CID 84801502
2-amino-1-(3-bromo-5-fluoro-2,4-dimethylphenyl)ethanone
CID 84806364
2-amino-1-(5-bromo-2-fluoro-4-methylphenyl)ethanone
CID 84705512
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone (CID 84713144) is 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone is Cc1c(C(=O)CN)cc(Br)c2c1OCO2.
What is the InChIKey of 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is WDMVJRQHNSXVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-5-6(8(13)3-12)2-7(11)10-9(5)14-4-15-10/h2H,3-4,12H2,1H3.
What are the key properties of 2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone?
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-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-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 84713144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).