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

C16H10BrNO3 — CID 43321355

IUPAC1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc2cc(Br)ccc2o1)c1cccnc1
InChIInChI=1S/C16H10BrNO3/c17-12-3-4-15-11(6-12)7-16(21-15)14(20)8-13(19)10-2-1-5-18-9-10/h1-7,9H,8H2
InChIKeyJKRVABXXSXVSKA-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.05
Rot. Bonds4

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

1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione (PubChem CID 43321355) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione
PubChem CID43321355
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cc2cc(Br)ccc2o1)c1cccnc1
InChIInChI=1S/C16H10BrNO3/c17-12-3-4-15-11(6-12)7-16(21-15)14(20)8-13(19)10-2-1-5-18-9-10/h1-7,9H,8H2
InChIKeyJKRVABXXSXVSKA-UHFFFAOYSA-N
XLogP4.05
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 86980541
1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63319557
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
CID 43321144
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
CID 170859266
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-bromophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108673440
(2,5-dibromophenyl)-pyridin-3-ylmethanone
CID 112694374
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628999
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576638

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione (CID 43321355) is 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione is O=C(CC(=O)c1cc2cc(Br)ccc2o1)c1cccnc1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione?
The InChIKey is JKRVABXXSXVSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-12-3-4-15-11(6-12)7-16(21-15)14(20)8-13(19)10-2-1-5-18-9-10/h1-7,9H,8H2.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione?
1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione has a molecular weight of 344.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione is sourced from PubChem (CID 43321355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).