2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one

C15H19BrO2 — CID 114262377

IUPAC2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc2c(c1)COC2
InChIInChI=1S/C15H19BrO2/c1-15(2,3)14(17)13(16)7-10-4-5-11-8-18-9-12(11)6-10/h4-6,13H,7-9H2,1-3H3
InChIKeyLZRSAPDFXHRHTO-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.64
Rot. Bonds3

About 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one

2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one (PubChem CID 114262377) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one
PubChem CID114262377
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc2c(c1)COC2
InChIInChI=1S/C15H19BrO2/c1-15(2,3)14(17)13(16)7-10-4-5-11-8-18-9-12(11)6-10/h4-6,13H,7-9H2,1-3H3
InChIKeyLZRSAPDFXHRHTO-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.64
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 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one (CID 114262377) is 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)Cc1ccc2c(c1)COC2.
What is the InChIKey of 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one?
The InChIKey is LZRSAPDFXHRHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-15(2,3)14(17)13(16)7-10-4-5-11-8-18-9-12(11)6-10/h4-6,13H,7-9H2,1-3H3.
What are the key properties of 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one?
2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one has a molecular weight of 311.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,3-dihydro-2-benzofuran-5-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 114262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).