1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one

C12H8O2 — CID 105108138

IUPAC1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C12H8O2/c1-3-10(13)12-7-9-6-8(2)4-5-11(9)14-12/h1,4-7H,2H3
InChIKeyHGYIUECSNJJIOH-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.56
Rot. Bonds1

About 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one

1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one (PubChem CID 105108138) has the molecular formula C12H8O2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
PubChem CID105108138
Molecular FormulaC12H8O2
Molecular Weight184.19 g/mol
Exact Mass184.05
IUPAC Name1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C12H8O2/c1-3-10(13)12-7-9-6-8(2)4-5-11(9)14-12/h1,4-7H,2H3
InChIKeyHGYIUECSNJJIOH-UHFFFAOYSA-N
XLogP2.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
azetidin-3-yl-(5-methyl-1-benzofuran-2-yl)methanone
CID 114736841
(3,5-dimethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105105126
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
(2,3-dichlorophenyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 115807979
(2-chlorofuran-3-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 106691307
(5-methyl-1-benzofuran-2-yl)-(1,3-thiazol-4-yl)methanone
CID 114725833
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
4-amino-2-methyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-one
CID 114737056
(4-ethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725432
(5-fluoro-3-pyridinyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105081841

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one (CID 105108138) is 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one is C#CC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one?
The InChIKey is HGYIUECSNJJIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2/c1-3-10(13)12-7-9-6-8(2)4-5-11(9)14-12/h1,4-7H,2H3.
What are the key properties of 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one?
1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one has a molecular weight of 184.19 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-benzofuran-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).