1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one

C16H19BrO2 — CID 170373557

IUPAC1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one
SMILESCC(C)CCCCC(=O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C16H19BrO2/c1-11(2)5-3-4-6-14(18)16-9-12-7-8-13(17)10-15(12)19-16/h7-11H,3-6H2,1-2H3
InChIKeyUIGVFTPAHMBXPO-UHFFFAOYSA-N
MW323.23 g/mol
LogP5.59
Rot. Bonds6

About 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one

1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one (PubChem CID 170373557) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one.

Molecular Properties

Compound Name1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one
PubChem CID170373557
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one
SMILESCC(C)CCCCC(=O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C16H19BrO2/c1-11(2)5-3-4-6-14(18)16-9-12-7-8-13(17)10-15(12)19-16/h7-11H,3-6H2,1-2H3
InChIKeyUIGVFTPAHMBXPO-UHFFFAOYSA-N
XLogP5.59
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.23
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
CID 170859266
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
CID 43321144
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-[4-(6-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 84576524
2,5-dibromo-N-(7-methyloctyl)benzamide
CID 114371952
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone
CID 112524566
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
CID 114736347
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one?
The IUPAC name of 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one (CID 170373557) is 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one.
What is the SMILES notation for 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one?
The canonical SMILES for 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one is CC(C)CCCCC(=O)c1cc2ccc(Br)cc2o1.
What is the InChIKey of 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one?
The InChIKey is UIGVFTPAHMBXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-11(2)5-3-4-6-14(18)16-9-12-7-8-13(17)10-15(12)19-16/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one?
1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one has a molecular weight of 323.23 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one is sourced from PubChem (CID 170373557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).