1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one

C12H13BrO3 — CID 71313695

IUPAC1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
SMILESCCCC(Br)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13BrO3/c1-2-3-9(13)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9H,2-3,7H2,1H3
InChIKeyFQBSUOHBUXPEHI-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.16
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one

1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one (PubChem CID 71313695) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
PubChem CID71313695
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
SMILESCCCC(Br)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13BrO3/c1-2-3-9(13)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9H,2-3,7H2,1H3
InChIKeyFQBSUOHBUXPEHI-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
CID 165362037
1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
CID 165361550
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
CID 117065155
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
(2S)-2-bromo-1-naphthalen-2-ylpentan-1-one
CID 86328422
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
CID 165362319

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one (CID 71313695) is 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one is CCCC(Br)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one?
The InChIKey is FQBSUOHBUXPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-3-9(13)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one?
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one has a molecular weight of 285.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one is sourced from PubChem (CID 71313695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).