1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one

C15H19BrO2 — CID 115796917

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H19BrO2/c1-4-15(2,3)13(17)9-11-8-12(16)7-10-5-6-18-14(10)11/h7-8H,4-6,9H2,1-3H3
InChIKeyIKERDLXFJVDZTR-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.93
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one (PubChem CID 115796917) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
PubChem CID115796917
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H19BrO2/c1-4-15(2,3)13(17)9-11-8-12(16)7-10-5-6-18-14(10)11/h7-8H,4-6,9H2,1-3H3
InChIKeyIKERDLXFJVDZTR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one (CID 115796917) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one?
The InChIKey is IKERDLXFJVDZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-4-15(2,3)13(17)9-11-8-12(16)7-10-5-6-18-14(10)11/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 115796917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).