(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

C11H11BrO3 — CID 7353989

IUPAC(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESC[C@@H](Br)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11BrO3/c1-7(12)11(13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3/t7-/m1/s1
InChIKeyOCBWTPQSRJMKKO-SSDOTTSWSA-N
MW271.11 g/mol
LogP2.42
Rot. Bonds2

About (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (PubChem CID 7353989) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
PubChem CID7353989
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESC[C@@H](Br)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11BrO3/c1-7(12)11(13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3/t7-/m1/s1
InChIKeyOCBWTPQSRJMKKO-SSDOTTSWSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone
CID 142578103
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The IUPAC name of (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (CID 7353989) is (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.
What is the SMILES notation for (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The canonical SMILES for (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is C[C@@H](Br)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The InChIKey is OCBWTPQSRJMKKO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(12)11(13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one has a molecular weight of 271.11 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is sourced from PubChem (CID 7353989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).