1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one

C12H10BrClO2 — CID 82264333

IUPAC1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one
SMILESCc1c(CC(=O)CCl)oc2ccc(Br)cc12
InChIInChI=1S/C12H10BrClO2/c1-7-10-4-8(13)2-3-11(10)16-12(7)5-9(15)6-14/h2-4H,5-6H2,1H3
InChIKeyQPRHREBFHYNJMK-UHFFFAOYSA-N
MW301.57 g/mol
LogP3.85
Rot. Bonds3

About 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one

1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one (PubChem CID 82264333) has the molecular formula C12H10BrClO2 and a molecular weight of 301.57 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one
PubChem CID82264333
Molecular FormulaC12H10BrClO2
Molecular Weight301.57 g/mol
Exact Mass299.96
IUPAC Name1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one
SMILESCc1c(CC(=O)CCl)oc2ccc(Br)cc12
InChIInChI=1S/C12H10BrClO2/c1-7-10-4-8(13)2-3-11(10)16-12(7)5-9(15)6-14/h2-4H,5-6H2,1H3
InChIKeyQPRHREBFHYNJMK-UHFFFAOYSA-N
XLogP3.85
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one
CID 82264336
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 28880635
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
5-bromo-3-methyl-2-prop-1-en-2-yl-1-benzofuran
CID 143831070
5-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 118984853

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one?
The IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one (CID 82264333) is 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one?
The canonical SMILES for 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one is Cc1c(CC(=O)CCl)oc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one?
The InChIKey is QPRHREBFHYNJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO2/c1-7-10-4-8(13)2-3-11(10)16-12(7)5-9(15)6-14/h2-4H,5-6H2,1H3.
What are the key properties of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one?
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one has a molecular weight of 301.57 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one is sourced from PubChem (CID 82264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).