3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C11H12BrNO2 — CID 84808835

IUPAC3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C11H12BrNO2/c12-9-6-8(10(14)1-3-13)5-7-2-4-15-11(7)9/h5-6H,1-4,13H2
InChIKeyGXACIHZXHMQUIQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one

3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 84808835) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
PubChem CID84808835
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C11H12BrNO2/c12-9-6-8(10(14)1-3-13)5-7-2-4-15-11(7)9/h5-6H,1-4,13H2
InChIKeyGXACIHZXHMQUIQ-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
CID 117453193
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
5-hexanoyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 58870431
2-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 83901568
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid
CID 91253018
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
3-amino-1-(3,5-diaminophenyl)propan-1-one
CID 138650359
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
2-amino-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 83901569
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 84808835) is 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one is NCCC(=O)c1cc(Br)c2c(c1)CCO2.
What is the InChIKey of 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The InChIKey is GXACIHZXHMQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-6-8(10(14)1-3-13)5-7-2-4-15-11(7)9/h5-6H,1-4,13H2.
What are the key properties of 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 270.13 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 84808835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).