2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C10H8BrClO3 — CID 116863830

IUPAC2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C(Cl)Br
InChIInChI=1S/C10H8BrClO3/c11-10(12)9(13)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5,10H,3-4H2
InChIKeyDOQBFUNJLWTWKN-UHFFFAOYSA-N
MW291.53 g/mol
LogP2.60
Rot. Bonds2

About 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 116863830) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID116863830
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(c1ccc2c(c1)OCCO2)C(Cl)Br
InChIInChI=1S/C10H8BrClO3/c11-10(12)9(13)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5,10H,3-4H2
InChIKeyDOQBFUNJLWTWKN-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 52.60
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

(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
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
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-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
CID 116606661
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 116863830) is 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(c1ccc2c(c1)OCCO2)C(Cl)Br.
What is the InChIKey of 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is DOQBFUNJLWTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c11-10(12)9(13)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5,10H,3-4H2.
What are the key properties of 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 291.53 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 116863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).