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

C13H12BrClO2 — CID 82264336

IUPAC1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one
SMILESCc1c(CC(=O)C(C)Cl)oc2ccc(Br)cc12
InChIInChI=1S/C13H12BrClO2/c1-7-10-5-9(14)3-4-12(10)17-13(7)6-11(16)8(2)15/h3-5,8H,6H2,1-2H3
InChIKeyAEKVSOLIRBKFDX-UHFFFAOYSA-N
MW315.59 g/mol
LogP4.24
Rot. Bonds3

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

1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one (PubChem CID 82264336) has the molecular formula C13H12BrClO2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one
PubChem CID82264336
Molecular FormulaC13H12BrClO2
Molecular Weight315.59 g/mol
Exact Mass313.97
IUPAC Name1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one
SMILESCc1c(CC(=O)C(C)Cl)oc2ccc(Br)cc12
InChIInChI=1S/C13H12BrClO2/c1-7-10-5-9(14)3-4-12(10)17-13(7)6-11(16)8(2)15/h3-5,8H,6H2,1-2H3
InChIKeyAEKVSOLIRBKFDX-UHFFFAOYSA-N
XLogP4.24
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one?
The IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one (CID 82264336) is 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one.
What is the SMILES notation for 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one?
The canonical SMILES for 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one is Cc1c(CC(=O)C(C)Cl)oc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one?
The InChIKey is AEKVSOLIRBKFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2/c1-7-10-5-9(14)3-4-12(10)17-13(7)6-11(16)8(2)15/h3-5,8H,6H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one?
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one has a molecular weight of 315.59 g/mol, XLogP of 4.24, 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-chlorobutan-2-one is sourced from PubChem (CID 82264336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).