1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione

C14H11BrO3 — CID 63319557

IUPAC1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H11BrO3/c15-10-3-4-13-9(5-10)6-14(18-13)12(17)7-11(16)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyKLMITUTWQGYHKF-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.75
Rot. Bonds4

About 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione

1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione (PubChem CID 63319557) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione
PubChem CID63319557
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H11BrO3/c15-10-3-4-13-9(5-10)6-14(18-13)12(17)7-11(16)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyKLMITUTWQGYHKF-UHFFFAOYSA-N
XLogP3.75
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
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CID 43321355
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3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
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5-bromo-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119533543
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
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CID 49062183

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione (CID 63319557) is 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione is O=C(CC(=O)C1CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is KLMITUTWQGYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3/c15-10-3-4-13-9(5-10)6-14(18-13)12(17)7-11(16)8-1-2-8/h3-6,8H,1-2,7H2.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione?
1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 307.14 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 63319557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).